An investigation of the anti-cancer drugs imatinib and thalidomide was conducted using analytical spectroscopy and molecular docking techniques

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Venkata Ramana, Y. Rama Krishna, K. Chandra Mouli This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4261121/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Cancer stands as one of the most devastating illnesses in contemporary society, leading to a considerable number of fatalities annually. Effectively managing the disease has been a challenge, partly due to the diverse variants of the disease prevalent in different parts of the world. Despite these challenges, scientific advancements have led to the development of various drugs and diagnostic techniques tailored for specific cancers, offering partial solutions in the quest for a cure. The ongoing exploration of cancer's medical ramifications remains a captivating and vital area of interest, even in light of the extensive efforts expended in scientific research over the years. In this significant study, the research focuses on exploring specific vibrational patterns of Imatinib and Thalidomide through standard FT-IR spectroscopic studies and molecular docking computations. The investigation successfully pinpointed precise atomic-level interactions between the anti-cancer agent Imatinib and the target proteins, namely Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1, and the cancerous drug Thalidomide and Cereblon Isoform 4 protein. To understand the molecule's bioactivity and the transfer of charges between its outermost orbitals, the UV-Vis spectra of the drugs were scrutinized. Quantum mechanical energy-wavelength conversions were employed to assess the appropriate energy gaps. Moreover, the molecular docking analyses involving Imatinib and Thalidomide and the corresponding respective binding proteins provided crucial insights, including binding affinity, RMSD (Root Mean Square Deviation), types of interactions established as well as the unique pathways that the agent and receptors have developed. The revelations in comprehending the behaviour of anticancer agents represent invaluable contributions to the advancement of our understanding in the field. These findings not only enhance the efficacy of existing treatments but also play a pivotal role in steering the development of pioneering anticancer drugs. The significance of such discoveries cannot be overstated, as they contribute substantially to the ongoing progress in cancer research, offering promising avenues for the improvement of therapeutic interventions and the eventual development of more effective and targeted anticancer medications. Imatinib Tyrosine-Protein Kinase ABL1 Thalidomide Cereblon Isoform 4 protein Molecular docking Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Figure 7 Figure 8 Figure 9 Figure 10 Figure 11 Figure 12 Figure 13 Figure 14 Figure 15 Figure 16 Figure 17 Figure 18 1. Introduction The pursuit of solutions to medical challenges associated with cancer has consistently stood out as a highly promising area of scientific research. The staggering statistic of 20.1 million individuals undergoing cancer treatment in 2022 underscores the escalating prevalence of this disease. Alarmingly, projections indicate a significant rise, with an estimated 27.5 million new cancer cases expected annually worldwide by the year 2040. This data supports the idea that cancer poses a serious risk to human health in the modern era[ 1 ]. For a long time, studies have focused on health issues associated with cancer. Such a study was done as part of this examination, with a focus on the anti-cancer medicinal chemical. Because of this, investigators looked at a number of significant anti-cancer agents and observed that fundamental spectroscopic analysis data of Imatinib and Thalidomide and molecular docking associations had not previously been established. This information is essential for comprehending the precise mechanism of action of the drugs and the interactions between various functional groups and the Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 binding proteins and Cereblon Isoform 4 protein. Imatinib, commonly known as Gleevec or Glivec, is classified as a type of medication referred to as a tyrosine kinase inhibitor (TKI). This drug targets specific enzymes involved in cell signalling processes, particularly in cancer cells where these enzymes are overactive, leading to uncontrolled growth. Imatinib's specificity lies in its ability to inhibit the BCR-ABL fusion protein, a genetic abnormality found in chronic myelogenous leukaemia (CML) and certain other cancers. By selectively targeting this fusion protein, Imatinib disrupts the signalling pathways that promote cancer cell growth, effectively stopping the aberrant cellular processes[ 2 ]. Its mechanism of action involves competitive inhibition, where Imatinib competes with ATP, a vital molecule in cellular energy processes, for “binding to the active site of tyrosine kinases”. By binding to this site, Imatinib prevents the transfer of phosphate groups essential for cell signalling, thereby halting the kinase activity and interrupting cancer cell growth. Imatinib's effectiveness extends beyond BCR-ABL; it also inhibits other tyrosine kinases like c-Kit and PDGF receptors. This broader inhibition is crucial for treating cancers with mutations in these receptors, such as gastrointestinal stromal tumours (GISTs), where Imatinib's ability to inhibit active c-Kit mutants is significant[ 3 ]. Thalidomide is a medicine that has some potentially useful therapeutic features, but it also has some serious adverse effects, thus its usage has to be carefully monitored and supervised. Because of its possible immunomodulatory, anti-inflammatory, anti-angiogenic, and sedative effects, thalidomide is a promising option for the treatment of numerous disorders, including multiple myeloma. Thalidomide inhibits the production of TNF by monocytes and macrophages when they are activated by lipopolysaccharide or by T lymphocytes when they are stimulated by mitogenic stimuli. This is accomplished by increasing the rate at which TNF-mRNA is degraded[ 4 ]. By inhibiting the activation of NF-kB and decreasing the production of proteins such as IL-6, which are involved in cell proliferation and proliferation-related processes such as inflammation and angiogenesis as well as apoptosis protection, the decreased levels of TNF alter the mechanisms of intracellular transmission. Thalidomide, originally developed as a sedative and later withdrawn due to its teratogenic effects, has found renewed use in treating various medical conditions, including certain cancers. The precise mode of action of thalidomide is not fully understood, but its primary effects are thought to involve immunomodulation and anti-inflammatory properties[ 5 ]. These findings offer promising directions for refining therapeutic methodologies, aspiring toward the development of increasingly efficacious and precisely targeted anticancer medications. Their magnitude is paramount, marking a pivotal juncture in the sustained evolution of cancer research. 2. Mechanism of action of Imatinib Imatinib is a “crystalline powder of white to off-white” with a refractive index of 1.55, and its melting point ranges from 97 to 101°C. The Molecular formula of Imatinib is C29H31N7O, Molecular weight of 493.6, with a total of 68 atoms, and the structure is depicted in Fig. 1 and Fig. 2 . It is a small molecule kinase inhibitor, that has completely changed how cancer is treated, especially chronic myeloid leukaemia. The constitutively active “BCR-ABL tyrosine kinase, which is brought on by the Philadelphia” chromosomal aberrations in CML, is blocked by the protein-tyrosine “kinase inhibitor imatinib mesylate”[ 6 ], [ 7 ]. Despite the fact that the “function of normal BCR is yet unclear, ABL activation” is strongly related to cancer cell survival and proliferation and is overexpressed in a variety of tumours. By attaching to the ATP pocket in the BCR-ABL protein's active site, imatinib prevents the target protein from being phosphorylated downstream[ 8 ], [ 9 ]. It was labelled a "miracle drug due to its clinical success”, as stated by oncologist Dr. Brian, "Complete hematologic responses were observed in 53 of 54 patients with CML treated with a daily dosage of 300 mg or more and typically occurred in the first four weeks of therapy." As a result of imatinib's ability to be individually customized to each patient's particular cancer genetics, a new category of therapy known as "targeted therapy" was also formed by its discovery. Imatinib is a pioneering instance of selective target-based cancer treatment with good response rates and few adverse effects[ 10 ]. A tyrosine kinase inhibitor (TKI), Imatinib (Gleevec), is used to treat metastatic malignant gastrointestinal stromal tumours and chronic myeloid leukaemia with the Philadelphia chromosome (Ph+)[ 11 ]. After oral treatment, imatinib is well absorbed and reaches its peak “plasma concentrations in 2–4 hours. Imatinib has an elimination half-life of 18 and 40 hours”, respectively, as does its main active metabolite, the N-desmethyl derivative[ 12 ]. Aside from its required effects, Imatinib's active component, everolimus, may produce certain undesirable side effects as well. Even though not all of these adverse effects may occur, if they do, one should get medical care right away to avoid further complications[ 13 ]. The potential side effects of the drug include facial, hand, leg, or foot swelling, nosebleeds, bluish lips and fingernails, chest pain or discomfort, abdominal pain, cramps, burning, or tenderness, bleeding from surgical wounds, blood in the urine, and bloody eyes. 3. Mechanism of action of Thalidomide The molecular formula of thalidomide is C 13 H 10 N 2 O 4 , indicating 13 carbon atoms, 10 hydrogen atoms, 2 nitrogen atoms, and 4 oxygen atoms in its structure, molecular weight of 258.2, with a total of 29 atoms, and the structure is depicted in Fig. 3 and Fig. 4 . It's important to note that the stereochemistry of thalidomide is significant. The immunomodulatory medicine thalidomide (Immunoprin) inhibits angiogenesis, making it useful in treating multiple myeloma and prostate cancer. Originally used as a sedative in the late 1950s, thalidomide is a derivative of glutamic acid. The transformation of Thalidomide from an infamous medicine linked to birth deformities into a beneficial therapeutic agent for certain medical illnesses, such as cancer, exemplifies the extraordinary process of scientific rediscovery and repurposing. Thalidomide has shown efficacy in treating some types of cancer, including multiple myeloma, however, its use as an anti-cancer drug is a relatively recent advancement[ 3 ]. Thalidomide's anti-cancer effects were identified via the observation of its capacity to hinder the development of new blood vessels, a phenomenon referred to as angiogenesis inhibition. Angiogenesis is a vital process in the development and dissemination of tumours since it enables cancer cells to get the essential nutrients and oxygen required for their survival and proliferation. Thalidomide's ability to prevent the formation of new blood vessels (anti-angiogenic characteristics) makes it a very attractive option for interfering with this biological process and preventing the development of tumours [ 12 ]. Thalidomide's mode of action and its impact, particularly regarding its potential to cause birth defects, remain not entirely elucidated. Current theories propose that the protein cereblon (CRBN), part of a degradation-targeting complex within cells, interacts with thalidomide and similar compounds. This interaction is believed to influence the identification of specific molecules for degradation, though the precise process is not fully comprehended. CRBN is recognized as crucial for both the detrimental effects, such as birth defects, and the therapeutic benefits associated with thalidomide[ 14 ]. Thalidomide possesses diverse pharmacological properties, including immunomodulation, anti-inflammatory effects, and antiangiogenic activity. These characteristics contribute to its therapeutic potential in various medical conditions[ 4 ]. The Food and Drug Administration (FDA) granted approval for thalidomide's use in treating erythema nodosum leprosum, a complication of leprosy, in 1998[ 15 ]. This approval underscores thalidomide's efficacy in managing specific conditions, despite its historical association with adverse effects. Ongoing research continues to deepen our understanding of thalidomide's mechanisms and its applications in pharmacology and cancer research[ 16 ]. 4. Results and discussion 4.1 Experimental details Cipla Laboratories has kindly provided the drugs Imatinib and Thalidomide. “They are used to make spectral measurements. The Perkin Elmer spectra Two FTIR-ATR spectrophotometer is used to record the spectra of the Imatinib and Thalidomide in the range 4000 − 450 cm − 1 with a resolution of less than 1 cm − 1 ”[ 17 ]. Tables 1 and 2 detail the frequency profiles from the experiments. Tables 1 and 2 present a condensed overview of the observed frequencies. Meanwhile, Figs. 6 a, 6 b and 8 a, 8 b exhibit the FT-IR spectra of Imatinib and Thalidomide. The “Perkin Elmer LAMBDA 35 UV/Vis DRS/DTS spectrophotometer was employed to record the UV-Vis spectra. The UV-Visible absorption spectra” were meticulously measured within an ethanol solution, encompassing wavelengths ranging from 190 to 1100 nm [ 18 ]. Figure 7 and Fig. 9 depict the UV-Vis spectra of Imatinib and Thalidomide. 4.2 FT-IR Spectrum Analysis of Imatinib Standard analyses of Imatinib's FT-IR spectra suggest that the anti-cancer drug has several functional groups, which can be categorized into distinct classifications. “The title drug's CH stretching groups” correlate to Imatinib's FT-IR frequencies 3340, 3321, and 3315 cm − 1 , which were shown to have a substantial region of absorption.[ 19 ]. The CH3ss (Symmetrical Stretchings) stretching mode was ascribed a wavenumber of 3303 cm − 1 . “The stretching groups of CHmeln can be recognized in the “FT-IR spectra” of the cancer drug as bands 2920, and 2851 cm − 1 in the “Infrared Spectrum”. [ 20 ][ 21 ]. The C = O mode is designated as a frequency band of 1655 cm − 1 in Imatinib's infrared spectrum [ 22 ]. The stretchings of βCH and βHCH with bands of 1558 cm − 1 and 1535 cm − 1 , severally, as well as νC-C of Imatinib at 1440 cm − 1 are assigned [ 23 ]. While studying “the infrared spectra of the” titular cancer agent, the modes of in-plane bending” CH3ib and CH3ir were allotted to 1491 cm − 1 , and 1481 cm − 1 discovered in Imatinib's “FT-IR spectra” was imputed to βCH3ob and βCH3or, severally [ 24 ]. The 1466 and 1374 cm − 1 wavenumbers in the molecule's infrared spectrum can be used to explain Imatinib's CH2 rocking modes. The bands at wavenumber 1424 and 1270 cm − 1 in “the FT-IR spectrum” of cancer agents were CH2Twisting modes. At a wavenumber of 1416 cm − 1 in "the infrared spectrum”, the βCH2, also known as CH2Scissoring, has been identified [ 25 ]. Imatinib's FT- IR Spectrum matches to the wavenumber area of 1388 cm − 1 that was assigned to the βNCH2. In contrast, the stretching modes of C = N and C-N, which have wavenumbers of 1361 and 1316, 1308 and 1181 cm − 1 , severally, the βNCH has a wavenumber of 1338 cm − 1 . “The IR spectrum” of Imatinib the bands at 1143, 1130, 1037, 981, 945, 922, 916, 891, and 883 cm − 1 ; these bands were linked to the anti-cancerous drug's νC-C, and νC-Cring[ 26 ]. The results show that “the ring trigonal deformation, ring symmetric deformation, ring asymmetric deformation, and ring torsion modes” correspond to wavenumbers 861, 781, 765, and 751 cm − 1 shown on Imatinib's infrared spectra, respectively[ 24 ]. The frequency areas 851, 829, 816 and 791 cm − 1 of the “FT-IR spectra, the ωCH has been assigned to the out-of-plane bending modes”(ω) of Imatinib. While the τ Ring Trigonal deformation was “ascribed to the frequency” of 804 cm − 1 , βCH2 wagging might be “allotted to the wavenumber” of 842 cm − 1 . Three ωCCs, “with frequencies” of 695, 646 and 597 cm − 1 , are assigned from the Imatinib IR spectrum [ 27 ]. “The FT-IR spectra” of Imatinib, which has a frequency of 712, 666, and 618 cm − 1 attributed to ωCCN. From “the FT-IR spectra” of Imatinib, “the wavenumbers” 558 and 522 cm − 1 are connected to τ Ring symd and τ Ring asymd that are present in the drug. The frequencies 712, and 618 cm − 1 of Imatinib's infrared spectra were identified as ωCCN, and the torsion modes corresponded to the cancer drug's molecule, namely τNCNC, τCCCH, and τCCNC are assigned to the bands of 481, 471 and 458 cm − 1 of Imatinib's infrared spectra [ 28 ]. 4.3 Electron absorption spectra of Imatinib A “Perkin Elmer LAMBDA 35 UV/Vis DRS spectrophotometer” with a range of scannings “190–1100 nm and bandwidth of 0.5–4 nm” has been utilized to record Imatinib's “UV-vis absorption spectra. As may be seen in Fig. 5 , Imatinib's UV-Vis spectrum was recorded”. The peak absorbed by a substance corresponds to the electron shift over the HOMO and LUMO, from “the theory of molecular orbitals” [ 29 ]. In the realm of molecular orbital theory, the absorption characteristics of a molecule are explained by “the electron transitions between the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). When the molecule absorbs light, electrons move from the HOMO to the LUMO, creating an excited state”. The energy necessary for this transition corresponds to specific wavelengths in “the absorption spectrum”. The “HOMO-LUMO” gap serves as a crucial indicator of a molecule's electronic structure[ 22 ]. A smaller gap signifies that less energy is required for electronic transitions, making the molecule more responsive to lower-energy radiation. Furthermore, in conjugated molecules, the HOMO-LUMO gap illustrates the energy needed for “internal charge transfer between electron-donating and electron-accepting groups” within the molecule. This concept is fundamental in the development of organic materials for optoelectronic devices. Essentially, the movement of electrons between these orbitals underlies a molecule's electronic behaviour and holds substantial importance in various technological contexts [ 30 ]. The peaks absorption associated with the wavelength shown in Fig. 5 is 210, 246, 279, 301, 337, 372, 397, 429 and 459 nm, and the energy interval corresponding to the shifts of electrons are 5.91, 5.05, 4.45, 4.13, 3.69, 3.34, 3.17, 2.90, and 2.71 eV. The variance in energy levels can impact a molecule's ability to bind with specific receptors or proteins, thereby affecting their functioning and contributing to its anticancer properties. Molecules with larger energy gaps tend to be less polarized and possess a higher hardness, indicating low chemical reactivity and enhanced stability. 4.4 FT-IR Spectrum Analysis of Thalidomide Standard analyses of Thalidomide's FT-IR spectra suggest that the anti-cancer drug has several functional groups, which can be categorized into distinct classifications. “The title drug's CH stretching groups” correlate to Thalidomide's FT-IR frequencies 3341, 3332, 3329, 3317, 3310, 3285, 3278, 3266, 3252, 3229, 3208, 3193, 3097, 2914 and 2902 cm − 1 , which were shown to have a substantial region of absorption.[ 19 ]. The NH stretching mode was ascribed a wavenumber of 3393 cm − 1 . “The stretching groups of CHmeln can be recognized in the “FT-IR spectra” of the cancer drug as bands 3354, and 3346 cm − 1 in the “Infrared Spectrum”. [ 20 ][ 21 ]. The C = O mode is designated as a frequency band of 1772, 1732, 1708 and 1695 cm − 1 in Thalidomide's infrared spectrum [ 22 ]. The stretchings of βCH and βHCH with bands of 1434 cm − 1 and 1410 cm − 1 , severally, as well as νC-C of Thalidomide at 1668, 1611 and 1471 cm − 1 are assigned [ 23 ][ 24 ]. The 1296 and 1092 cm − 1 wavenumbers in the molecule's infrared spectrum can be used to explain Thalidomide's CH2 rocking modes. The bands at wavenumber 1345 and 1198 cm − 1 in “the FT-IR spectrum” of cancer agents were CH2Twisting modes. At a wavenumber of 1385 cm − 1 in "the infrared spectrum”, the βCH2, also known as CH2Scissoring, has been identified [ 25 ]. Thalidomide's FT- IR Spectrum matches to the wavenumber area of 1388 cm − 1 that was assigned to the βNCH2. In contrast, the stretching modes of C-N, have wavenumbers of 1361 and 1316, 1308 and 1181 cm − 1 , and the βNCH has a wavenumber of 1283 cm − 1 . “The IR spectrum” of Thalidomide the bands at 1327, 1258, 1208, and 1113 cm − 1 ; these bands were linked to the anti-cancerous drug's νC-C, and νC-Cring[ 26 ]. The results show that “the ring trigonal deformation, ring symmetric deformation, ring asymmetric deformation, and ring torsion modes” correspond to wavenumbers 1176, 1019, 859, and 803 cm − 1 shown on Thalidomide's infrared spectra, respectively[ 24 ]. The frequency areas 1032, 1001, 949 and 915 cm − 1 of the “FT-IR spectra, the ωCH has been assigned to the out-of-plane bending modes”(ω) of Thalidomide. While the τ Ring Trigonal deformation was “ascribed to the frequencies” of 1141 and 990 cm − 1 , βCH2 wagging might be “allotted to the wavenumber” of 842 cm − 1 . Three ωCCs, “with frequencies” of 728 and 649 cm − 1 , are assigned from the Thalidomide IR spectrum [ 27 ]. “The FT-IR spectra” of Thalidomide, which has frequencies of 756, and 631 cm − 1 attributed to ωCCN. From “the FT-IR spectra” of Thalidomide, “the wavenumbers” 699 and 566 cm − 1 are connected to τ Ring symd and τ Ring asymd that are present in the drug[ 30 ]. While studying “the infrared spectra of the” titular cancer agent, the modes of out-of-plane bending” CCO were allotted to 606 and 552 cm − 1 discovered in Thalidomide's “FT-IR spectra” was imputed to ωCCO. The frequencies 712, and 618 cm − 1 of Thalidomide's infrared spectra were identified as βCCO and βOCO, severally. The torsion modes corresponded to the cancer drug's molecule, namely τCCCO and τCCCN are assigned to the bands of 532 and 469 cm − 1 of Thalidomide's infrared spectra [ 28 ]. 4.5 Electron absorption spectra of Thalidomide A “Perkin Elmer LAMBDA 35 UV/Vis DRS spectrophotometer” with a range of scannings “190–1100 nm and bandwidth of 0.5–4 nm” has been utilized to record Thalidomide's “UV-vis absorption spectra. As may be seen in Fig. 9 , Thalidomide's UV-Vis spectrum was recorded”. The peak absorbed by a substance corresponds to the electron shift over the HOMO and LUMO, from “the theory of molecular orbitals” [ 29 ]. In the realm of molecular orbital theory, the absorption characteristics of a molecule are explained by “the electron transitions between the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). When the molecule absorbs light, electrons move from the HOMO to the LUMO, creating an excited state”. The energy necessary for this transition corresponds to specific wavelengths in “the absorption spectrum” [ 22 ]. The “HOMO-LUMO” gap serves as a crucial indicator of a molecule's electronic structure. A smaller gap signifies that less energy is required for electronic transitions, making the molecule more responsive to lower-energy radiation. Furthermore, in conjugated molecules, the HOMO-LUMO gap illustrates the energy needed for “internal charge transfer between electron-donating and electron-accepting groups” within the molecule. This concept is fundamental in the development of organic materials for optoelectronic devices. Essentially, the movement of electrons between these orbitals underlies a molecule's electronic behaviour and holds substantial importance in various technological contexts [ 30 ]. The peaks absorption associated with the wavelength shown in Fig. 9 is 210, 246, 281, 301, 336, and 373 nm, and the energy intervals corresponding to the shifts of electrons are 5.91, 5.05, 4.42, 4.13, 3.69, 3.34 eV. The variance in energy levels can impact a molecule's ability to bind with specific receptors or proteins, thereby affecting their functioning and contributing to its anticancer properties. Molecules with larger energy gaps tend to be less polarized and possess a higher hardness, indicating low chemical reactivity and enhanced stability. 4.6 Molecular Docking Analysis of Imatinib In the field of medicinal chemistry, “computational techniques like molecular docking are employed to foresee how drugs may attach to receptor-binding sites and interact with one another”. These insights have paved the way for an exploration of the chemical components governing “ligand-protein interactions” in crucial therapeutic targets and the development of structure-based virtual screening for potential pharmaceuticals. Precisely predicting “the binding affinities and preferences of two molecules” is a particularly challenging aspect of the docking process. To obtain the most optimal docking solutions, docking algorithms evaluate binding affinities across various positions within receptor binding sites and ligand orientations. This evaluation involves comparing the ligand to its respective macromolecular partner (in this case, proteins) to determine the most favourable binding configuration. The final docking solution is then selected from a range of potential positions. Therefore, it becomes imperative to generate a substantial number of unique poses for the ligand within the protein's binding site, encompassing a variety of structural patterns and orientations. The present investigation involved the utilization of molecular docking with the Tyrosine Kinase Sh2 Domain and “Tyrosine-Protein Kinase ABL1” proteins [ 31 ][ 32 ]. The structure database of the 1AB2 and 7N9G (target proteins) was “acquired from the protein data bank” (RCSB) [ 33 ]. The quality of the proteins is determined by comparing them to hydrogen bonds and Ramachandran plots, as illustrated in Fig. 10 a, 10 b and Fig. 13 a, 13 b for the two proteins, severally. These plots demonstrate that all residues are accessible within the authorized range. Imatinib molecular docking investigations were carried out with the 1AB2 and 7N9G target proteins using the program “AutoDock 1.5.6 and BIOVIA from Discovery Studios” [ 34 ][ 35 ][ 36 ][ 37 ]. Ligand-target interaction was found in two separate postures for the two proteins, with affinities of binding − 8.2 and − 8.2 kcal-mole − 1 and binding − 10.1 and − 11 kcal-mole − 1 for the two proteins, respectively, as observed in Fig. 11 a), 11b), 11c), Fig. 12 a), 12b), 12c) and Fig. 14 a), 14b), 14c) and Fig. 15 a), 15b), 15c) of the two target proteins. Tables 3, 4, 5 and 6 summarize “the root mean square deviation (RMSD)” and distinct types of binds between Proteins and Ligands i.e specific atoms, and group epitopes, as well as the precise itinerary and place of docking interactions of the Ligand and Proteins distinctly. The “low binding affinity of the molecule” signifies that it is an “effective anti-hypercoagulant and covalently binds” to Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 proteins over an extended time [ 22 ]. In the docking studies of the Imatinib with Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2), the observation noted that hydrogen atoms established the highest number of interactions with the target. The atom H46 makes a hydrogen (conventional) bond with 1AB2 (C: SER368:OG). The atom N22 makes a hydrogen (conventional) bond with 1AB2 (B: ASP295:OD2) and the atom H42 forms two hydrogen (conventional) bonds with 1AB2 (C: GLU513:OE1) and 1AB2 (C: GLU513:OE2) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). These hydrogen bonds are crucial for the stabilization of the ligand-receptor complex, involving interactions between hydrogen atoms and electronegative atoms of the receptor. The (C10-C15 ring) forms two electrostatic (Pi-Anion) bonds these involve interactions between the electron-rich pi-system of the ligand's aromatic rings and anions on the receptor. with the 1AB2(B: ASP295:OD1) and 1AB2(C:GLU513:OE2), the atom (C2-C7 ring) makes one hydrophobic (Pi-Sigma) bond Pi-sigma interactions involve the interaction between the pi-electron cloud of the ligand and the sigma electron cloud of the receptor, contributing to hydrophobic stabilization with 1AB2(B:LEU303:CD1). The (C17-C22 ring) makes one hydrophobic (Pi-Pi Stacked) with 1AB2(C:HIS314) this interaction involves the stacking of aromatic rings, contributing to the stability of the ligand-receptor complex and the (C17-C22 ring) forms a hydrophobic (Pi-Alkyl) bond pi-alkyl interactions involve the interaction between the pi-electron cloud of the ligand and alkyl groups on the receptor, promoting complex stability with 1AB2(C:PRO315) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) in pose–1. The atom H46 makes a hydrogen (conventional) bond with 1AB2 (C:SER368:OG) and the H42 atom makes a hydrogen (conventional) bond with 1AB2 (C:GLU513:OE2) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The C35 atom made a carbon-hydrogen bond with 1AB2 (B:THR325:OG1) and the C37 atom made a carbon-hydrogen bond with 1AB2 (B:THR325:OG1) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The (C10-C15 ring) makes a Pi-Anion (electrostatic) bond with the 1AB2 (B:ASP295:OD1) and the (C12-C17 ring) makes a Pi-Anion (electrostatic) bond with the 1AB2 (B:ASP295:OD2). The (C17-C22 ring) makes one hydrophobic (Pi-Pi Stacked) with 1AB2(C:HIS314) and the (C10-C15 ring) forms a hydrophobic (Pi-Pi T-shaped) bond this T-shaped pi-pi interactions are a specific type of aromatic interaction that enhances the stability of the ligand-receptor complex with 1AB2 (C:HIS509) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) in pose-2. The interactions between these components play a “pivotal role in determining the binding affinity and specificity” of Imatinib to the Tyrosine Kinase Sh2 Domain. Understanding these interactions at the molecular level provides valuable insights for drug design and rational modification of ligands to enhance their effectiveness in targeting specific proteins involved in diseases These molecular insights help in the development of novel drugs with enhanced specificity, potency, and reduced side effects, ultimately advancing the field of pharmacology and drug discovery. In the docking studies of the Imatinib with the target (PDB ID: 7N9G), it was identified that the nitrogen N28 atom has made a hydrogen (conventional) bond with 7N9G (B:MET337:HN). The atom H42 makes a “hydrogen (conventional) bond" with 7N9G (B:ASP344:OD2), the atom C32 makes a hydrogen (conventional) bond with 7N9G (A:TYR276:OH) and the atom C23 makes a hydrogen (conventional) bond with 7N9G (B: MET337: O) of the target (PDB ID: 7N9G). These hydrogen bonds are crucial for the stabilization of the ligand-receptor complex, involving interactions between hydrogen atoms and electronegative atoms of the receptor. The (C10-C15 ring) forms an electrostatic (Pi-Anion) bond with the 7N9G (B:ASP344:OD2), these involve interactions between the electron-rich pi-system of the ligand's aromatic rings and anions on the receptor. The (C11-N22 ring) makes one hydrophobic (Pi-Sigma) bond with 7N9G (B:LEU267:CB), Pi-sigma interactions involve the interaction between the pi-electron cloud of the ligand and the sigma electron cloud of the receptor, contributing to hydrophobic stabilization. The (C2-C7 ring) makes one hydrophobic forms a hydrophobic (Pi-Pi T-shaped) bond with 7N9G (A:TYR276) this T-shaped pi-pi interaction is a specific type of aromatic interaction that enhances the stability of the ligand-receptor complex. (Pi-Pi Stacked) with 1AB2(C:HIS314) this interaction involves the stacking of aromatic rings, contributing to the stability of the ligand-receptor complex. The (C17-C22 ring) forms two hydrophobic (Pi-Alkyl) bonds with 7N9G (B:LEU267) and 7N9G (B:VAL275) of the target (PDB ID: 7N9G) in pose-1, pi-alkyl interactions involve the interaction between the pi-electron cloud of the ligand and alkyl groups on the receptor, promoting complex stability. The atom N28 formed a hydrogen (conventional) bond with 7N9G (B:MET337:HN) and the atom H42 formed a hydrogen (conventional) bond with 7N9G (B:ASP344:OD2) of the target (PDB ID:7N9G), these bonds play a significant role in maintaining the specific shape and structure of biological molecules. In ligand-protein interactions, they contribute to the precise binding of ligands to their target protein, ensuring the formation of stable complexes necessary for biological functions. The atom C23 makes a carbon-hydrogen bond with 7N9G (B: MET337: O) of the target (PDB ID:7N9G), the carbon-hydrogen bond is significant in hydrophobic interactions, where nonpolar ligand or protein groups avoid water molecules by associating with each other. This interaction is vital in stabilizing the hydrophobic core of proteins and the nonpolar regions of small molecules. The (C2-C7 ring) forms an Electrostatic (Pi-Cation) bond with 7N9G (A:LYS266:NZ), Pi-Cation interaction is crucial in molecular recognition processes. In ligand-protein interactions, it contributes to the stabilization of ligands binding to aromatic residues in the protein, enhancing the affinity and specificity of the complex. The (C10-C15 ring) forms an Electrostatic (Pi-Anion) bond with 7N9G (B:ASP344:OD2) of the target (PDB ID:7N9G), Pi-Anion interaction is essential for recognizing and binding ligands containing negatively charged groups. They provide additional stability to complexes, especially when the ligand or protein contains aromatic systems and charged moieties. The (C11-N22 ring) forms a hydrophobic (Pi-Sigma) bond with the 7N9G (B: LEU267:CB), Pi-Sigma interactions drive the association of nonpolar groups, such as aromatic rings, contributing to the stability of protein-ligand complexes. They are vital for burying hydrophobic portions of the ligand and protein away from the surrounding aqueous environment. The (C23-C28 ring) formed three Hydrophobic (Alkyl) bonds with 7N9G (B:LEU267), 7N9G (B:VAL275) and 7N9G (B:ALA288) of the target (PDB ID:7N9G) in pose-2, hydrophobic (Alkyl) interactions are essential for maintaining the structural integrity of proteins. In ligand binding, they help in the proper orientation and stabilization of Imatinib, especially when the ligand has hydrophobic moieties that can interact with nonpolar regions of the target (PDB ID:7N9G). These bonds are tabulated in Tables 2 , 3, 4 and 5, respectively. The hydrogen bonding interactions found with active receptors are documented in Tables 2 , 3, 4 and 5. After binding to Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 proteins, ABL activation is strongly related to cancer cell survival and proliferation and is overexpressed in a variety of tumours. By attaching to the ATP pocket in the BCR-ABL protein's active site, imatinib prevents the target protein from being phosphorylated downstream. Effective catalytic activity in ABL was revealed to depend on this SH2 domain binding to the N-lobe. The Imatinib docking study supports establishing the precise region of bonding interactions with the Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 proteins as well as the new mode of action of the Imatinib with cancerous cells. Through the careful alteration of the regulatory and reciprocating residues of the designated cancer agent, these results will aid in the eradication of undesirable effects, the design of quicker modes of action, and the production of more effective anti-cancer treatments. 4.7 Functional Group Analysis of Imatinib 4.7.1 C = N group Imatinib's structure and mode of action are significantly influenced by the functional group C = N. The drug's structure includes the C = N functional group, which enables it to bind selectively with the target enzyme, in this case, a mutant version of “the Abl tyrosine kinase enzyme” in the case of imatinib. The C = N group interacts with amino acid residues in the enzyme's active site through hydrogen bonding and "other interactions," which reduces the enzyme's activity. The C = N group makes it easier for imatinib to attach to the target enzyme specifically. Because it lessens the possibility of unwanted interactions with other proteins or enzymes in the body, this specificity is essential in the treatment of cancer. Imatinib efficiently slows down the advancement and division of cancerous cells by reducing the action of the mutant tyrosine kinase enzyme linked to CML and GISTs, resulting in disease remission and better patient outcomes. Imatinib's success in targeting cancer cells with the C = N functional group has established the trajectory for the advancement of other targeted therapies. The N22 atom makes a hydrogen (conventional) bond with 1AB2 (B:ASP295:OD2) of Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) and Nitrogen atom N28 makes a hydrogen (conventional) bond with 7N9G (B:MET337:HN) of Tyrosine-Protein Kinase ABL1 (PDB ID: 7N9G). The atom C32 makes a hydrogen (conventional) bond with 7N9G (A:TYR276:OH) and atom C23 makes a hydrogen (conventional) bond with 7N9G (B:MET337:O). It has served as a model for designing drugs that specifically target the molecular drivers of various diseases, leading to more effective and less toxic treatments. The C = N functional group in Imatinib is a key structural element that contributes to the drug's specificity and effectiveness in targeting cancer cells by inhibiting the activity of specific tyrosine kinase enzymes. Its significance lies in its role in the success of Imatinib as a targeted therapy for certain types of cancer and its impact on drug development strategies. 4.7.2 N-H group Imatinib, a tyrosine kinase inhibitor used to treat many leukaemias, contains an N-H functional group that is important for the drug's mode of action and selectivity. Why is the N-H functional group in Imatinib important? Imatinib's N-H group can generate hydrogen bonds with certain amino acid residues in target kinase enzymes including Abl and c-Kit. The atom H46 C23 makes a hydrogen (conventional) bond with 1AB2 (C: SER368:OG), and atom H42 C23 makes two hydrogen (conventional) bonds with 1AB2 (C:GLU513:OE1) and (C:GLU513:OE2) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The atom H42 makes a hydrogen (conventional) bond with 7N9G (B:ASP344:OD2) of “the target Tyrosine-Protein Kinase ABL1” (PDB ID: 7N9G). By increasing the drug's propensity for attaching to its target, this interaction stimulates a potent and focused interaction. The N-H functional group, like the C = N functional group, adds to the drug's enzyme selectivity. Imatinib makes sure that it largely inhibits the activity of the mutant kinase enzymes linked to cancer while protecting other enzymes in the body by establishing hydrogen bonds with certain amino acid residues in the enzyme's active region. Imatinib's therapeutic impact depends on its capacity to suppress the activity of tyrosine kinase enzymes, particularly those with mutations that promote the proliferation of cancer cells. The N-H group takes part in the molecular interactions that result in kinase inhibition, which inhibits the growth of cancer cells and encourages tumour regression. The N-H functional group's specificity helps to limit off-target effects, which lowers the risk of negative responses or medication toxicity. The development of imatinib as a targeted therapy for gastrointestinal stromal tumours (GISTs) and chronic myeloid leukaemia (CML) has transformed cancer care. It has proven that it is possible to create medications that directly target the molecular causes of illnesses, resulting in more efficient and safe therapies. Imatinib's N-H functional group, which forms hydrogen bonds with important amino acid residues in target kinase enzymes, is essential to the drug's mode of action and selectivity. This interaction makes the medicine more effective at binding to mutant kinases and inhibiting their activity, giving it a very effective and tailored treatment for a number of malignancies. 4.7.3 Benzene ring Imatinib has a benzene ring, which is important for the drug's structure, function, and therapeutic efficacy for a number of reasons. The drug's structure, namely the benzene ring, has a role in how well it interacts with particular target proteins, notably tyrosine kinase enzymes. Imatinib is made to stop the activity of mutant versions of the c-Kit receptor tyrosine kinase and Abl kinase, both of which are important in the development and proliferation of cancer cells. The benzene ring plays a role in these proteins' molecular recognition and binding. It is well known that benzene rings are hydrophobic. Imatinib's hydrophobic interactions with the benzene ring are essential for securing the medication inside the hydrophobic pockets of the target kinase enzymes. The (C10-C15 ring) forms two electrostatic (Pi-Anion) bonds with 1AB2 (B:ASP295:OD1) and (C:GLU513:OE2). The (C10-C15 ring) forms one hydrophobic (Pi-Sigma) bond with 1AB2 (B:LEU303:CD1), the (C17-C22 ring) makes one (hydrophobic) Stacked Pi-Pi bond with 1AB2 (C:HIS314) and the (C17-C22 ring) makes a Pi-Alkyl (hydrophobic) bond with 1AB2 (C:PRO315) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The (C10-C15 ring) makes a (electrostatic) Pi-Anion bond with 7N9G (B:ASP344:OD2). The (C11-N22 ring) forms one hydrophobic (Pi-Sigma) bond with 7N9G (B:LEU267:CB), the (C2-C7 ring) makes a (hydrophobic) Pi-Pi T-shaped bond with 7N9G (A:TYR276), the (C23-C28 ring) forms three Alkyl (hydrophobic) bonds with 7N9G (B:LEU267), (B:VAL275), and (B:ALA288) of the “target Tyrosine-Protein Kinase ABL1” (PDB ID: 7N9G). This increases the drug's binding affinity and specificity for its target, resulting in the drug-protein complex being stabilised. The presence of the benzene ring helps to the specificity of the medication. It aids in ensuring that Imatinib preferentially interacts with the mutant kinase enzymes that drive cancer cell development, while minimising interactions with other proteins or enzymes in the body. This selectivity is critical for minimising side effects and unsettling responses. The capacity of imatinib to suppress the activity of tyrosine kinase enzymes, aided in part by the benzene ring, is critical to its therapeutic impact. Imatinib inhibits cancer cell growth by disrupting the signalling pathways mediated by these kinases, resulting in disease remission. Imatinib's benzene ring is important for molecular recognition, hydrophobic interactions, selectivity, and kinase inhibition. It helps the medicine target and block mutant kinase enzymes linked to particular malignancies, making it a highly effective and revolutionary treatment. 4.8 Molecular Docking Analysis of Thalidomide The present investigation involved the utilization of molecular docking with the Cereblon Isoform 4 protein[ 38 ]. The structure database of the (PDB ID: 4V2Y) (target protein) was “acquired from the protein data bank” (RCSB)[ 39 ]. The quality of the proteins is determined by comparing them to hydrogen bonds and Ramachandran plots, as illustrated in Fig. 15 a, 15 b these plots demonstrate that all residues are accessible within the authorized range. Imatinib molecular docking investigations were carried out with the 4V2Y target protein using the program “AutoDock 1.5.6 and BIOVIA from Discovery Studios”[ 40 ]. The quality of the proteins is determined by comparing them to hydrogen bonds and Ramachandran plots, as illustrated in Fig. 16 a, 16 b for the two proteins. Ligand-target interaction was found in two separate postures for the protein, with affinities of binding − 6.3 and − 6.2 kcal-mole − 1 and binding -for the protein, as observed in Fig. 17 a), 17b), 17c), Fig. 18 a), 18b), 18c) of the target protein. Tables 7 and 8 summarize “the root mean square deviation (RMSD)” and distinct types of binds between Protein and Ligand i.e specific atoms, and group epitopes, as well as the precise itinerary and place of docking interactions of the Ligand and Proteins distinctly. The “low binding affinity of the molecule” signifies that it is an “effective anti-hypercoagulant and covalently binds” to Cereblon Isoform 4 protein over an extended time[ 41 ]. In the docking studies of the Thalidomide with Cereblon Isoform 4 protein (PDB ID: 4V2Y), the observation noted that oxygen atoms established the highest number of interactions with the target. The atom O11 makes a hydrogen (conventional) bond with 4V2Y (C:ARG117:HE). The atom O19 makes a hydrogen (conventional) bond with 4V2Y (C:ARG25:HH11) and the atom O18 forms two hydrogen (conventional) bonds with 4V2Y (A:ARG57:HH22) and 4V2Y (C:GLN26:HE22) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y). The atom H24 makes a hydrogen (conventional) bond with 4V2Y (A:GLU45:OE2) These hydrogen bonds are crucial for the stabilization of the ligand-receptor complex, involving interactions between hydrogen atoms and electronegative atoms of the receptor. The (C4-C9 ring) forms an electrostatic (Pi-Anion) bond these involve interactions between the electron-rich pi-system of the ligand's aromatic rings and anions on the receptor with the 4V2Y(C:ASP116:OD2) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y) in pose–1. The atom O19 makes a hydrogen (conventional) bond with 4V2Y (C:ARG25:HH11) and the O18 atom makes a hydrogen (conventional) bond with 4V2Y (C:GLN26:HE22) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y). The O10 atom makes a hydrogen (conventional) bond with 4V2Y (B:THR325:OG1), the H24 atom made a hydrogen (conventional) bond with 4V2Y (B:GLY42:O) and The O11 atom makes a hydrogen (conventional) bond with 4V2Y (C:ARG25:CD) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y). The (C4-C9 ring) makes a Pi-Anion (electrostatic) bond with the 4V2Y (C:ASP116:OD2) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y) in pose-2. These bonds are tabulated in Tables 7 and 8, respectively. 4.9 Functional Group Analysis of Thalidomide The molecular structure of thalidomide consists of a phthalimide ring, which serves as its core structure. The functional groups present in thalidomide include. 4.9.1 Phthalimide Ring The central core of thalidomide's structure is composed of two benzene rings linked by an imide group, specifically C 6 H 4 (CO) 2 NH. The imide functional group consists of a carbonyl group (C = O) that is bonded to two nitrogen atoms. The presence of the phthalimide ring in thalidomide is of significant importance in understanding its mechanism of action, specifically in relation to its immunomodulatory and anti-inflammatory effects. The mechanism of action of Thalidomide is intricate and encompasses multiple pathways. Although the precise mechanisms are not yet comprehensively understood, it is widely believed that the phthalimide ring plays a crucial role in facilitating certain effects of thalidomide. The following are several key aspects regarding the significance of the phthalimide ring. The inhibition of tumour necrosis factor-alpha (TNF-α), a pro-inflammatory cytokine involved in multiple inflammatory processes, is a well-documented effect of TNF-Alpha Inhibition, Thalidomide, and its derivatives. The presence of the phthalimide ring is considered to be essential for this particular activity. Thalidomide has been observed to demonstrate anti-inflammatory effects by modulating TNF-α levels. Consequently, it has been utilised in the treatment of specific autoimmune diseases where TNF-α is implicated[ 14 ]. Immunomodulation , The presence of the phthalimide ring in thalidomide is responsible for its immunomodulatory effects. Research has demonstrated that Thalidomide has an impact on the production of several cytokines, such as interleukin-2 (IL-2) and interferon-gamma (IFN-γ). The immunomodulatory properties exhibited by thalidomide and its analogues have resulted in their utilisation for the treatment of various medical conditions, including multiple myeloma and leprosy. Angiogenesis Inhibition , Thalidomide has anti-angiogenic characteristics, which enable it to impede the development of fresh blood vessels. The use of this characteristic has been harnessed in the management of some types of malignancies, where the suppression of angiogenesis may effectively restrict the proliferation of tumours. Thalidomide's anti-angiogenic effect is linked to the presence of the phthalimide ring. Central Nervous System Effects: Thalidomide has the capability to pass across the blood-brain barrier, and the presence of the phthalimide ring in its structure may play a role in facilitating this capacity. This feature is applicable in situations when there is a desire or requirement to evaluate the impact on the central nervous system (CNS). 4.9.2 Aromatic Rings Two aromatic rings, each having six carbon atoms and alternating single and double bonds, make up thalidomide. The phthalimide structure has these benzene rings. Some of thalidomide's pharmacological effects and mechanisms of action, such its capacity to bind to specific biological targets, are a result of its structural aromatic rings. There are several routes involved in thalidomide's complicated mechanism of action. The importance of thalidomide's aromatic rings is discussed here. Binding to Biological Targets , A planar structure provided by thalidomide's aromatic rings allows it to engage with certain biological targets. Cereblon (CRBN) is one of the proteins that thalidomide and its analogues bind to. Many of thalidomide's actions, including its immunomodulatory capabilities, are believed to be dependent on its interaction with CRBN. CRBN-Mediated Degradation of Proteins , The interaction between thalidomide and cereblon is associated with the ubiquitin-proteasome system. The CRBN protein, when coupled to thalidomide, selectively targets certain proteins for ubiquitination, which leads to their eventual destruction by the proteasome. This process has ramifications for the modulation of immune responses and the management of certain illnesses. Immunomodulation , the presence of aromatic rings in thalidomide enhances its immunomodulatory effects by affecting its interaction with proteins that play a role in immunological function. Thalidomide has been used to address medical disorders marked by heightened immune response, such as multiple myeloma and leprosy. Anti-Inflammatory Effects , The anti-inflammatory actions of thalidomide are attributed to its interaction with proteins implicated in inflammation, maybe mediated by the aromatic rings. This is important in the management of autoimmune disorders and inflammatory illnesses. Thalidomide's ability to inhibit angiogenesis may be attributed to the presence of aromatic rings. Thalidomide hinders angiogenesis, a process crucial for the development of new blood vessels, hence effectively restraining the proliferation of certain cancers [ 42 ]. It is important to acknowledge that the precise interactions and binding sites of thalidomide with its targets are subjects of current research, and the exact mechanisms may differ based on the particular biological context. These components correspond to the benzene rings present in the phthalimide structure. The comprehension of this concept has resulted in the advancement of thalidomide derivatives that offer improved therapeutic advantages and minimised adverse effects. The presence of aromatic rings plays a crucial role in the pharmacological properties of thalidomide, as they are intricately involved in the intricate interactions between thalidomide and different cellular components. 4.9.3 Carbonyl Group Thalidomide is composed of a carbonyl group (C = O) located within the phthalimide ring. This particular functional group holds significant importance due to its pharmacological activity. The presence of the carbonyl group within the structure of thalidomide is of considerable importance in relation to its pharmacological properties, as it serves as a critical component in the drug's mechanism of action. The mechanism of action of Thalidomide involves its interaction with specific proteins, modulation of immune responses, and impact on various cellular processes. The following are key aspects highlighting the significance of the carbonyl group in thalidomide. Binding to Biological Targets , The carbonyl group, which constitutes a carbonyl (C = O) functional group within the phthalimide ring, plays a crucial role in the drug's capacity to engage with specific biological targets. Thalidomide has been observed to exhibit binding affinity towards cereblon (CRBN), a protein that is involved in maintaining protein homeostasis and regulating cellular function. Cereblon-Mediated Activities , the carbonyl group, which constitutes a carbonyl (C = O) functional group within the phthalimide ring, plays a crucial role in the drug's capacity to engage with specific biological targets. Thalidomide has been observed to exhibit binding affinity towards cereblon (CRBN), a protein that is involved in maintaining protein homeostasis and regulating cellular function. Immunomodulatory Effects , The immunomodulatory features of thalidomide are attributed to its interaction with cereblon and the subsequent impact it has on the body. The medicine has been used in the management of illnesses marked by aberrant immune responses, such as multiple myeloma and leprosy. Anti-Inflammatory Actions , Thalidomide's anti-inflammatory actions are attributed to the involvement of the carbonyl group and the phthalimide ring. Thalidomide may decrease the inflammatory response seen in autoimmune disorders and associated illnesses by regulating the activity of certain proteins involved in inflammation. Anti-Angiogenic Properties , the carbonyl group also affects Thalidomide's capacity to hinder angiogenesis, which is the process of forming new blood vessels. This characteristic is significant in the management of certain malignancies, since blocking angiogenesis may effectively regulate the development of tumours. The carbonyl moiety, in conjunction with other structural components, contributes to the drug's overall mode of action. 4.9.4 Amine Group The phthalimide structure contains an amine group (NH). Nitrogen's inclusion in this group enhances the collective chemical characteristics of thalidomide. The presence of the amine group in thalidomide's structure is also significant in determining its pharmacological characteristics and mode of action, notably in its interactions with biological targets. The mechanism of action of Thalidomide is complex and involves the manipulation of several cellular processes. The amine group in thalidomide has many important implications. Protein Binding and Interactions , the presence of the amine group in thalidomide facilitates its capacity to establish connections with certain proteins. Thalidomide has the ability to attach itself to cereblon (CRBN), a protein that plays a role in cellular activities and maintaining protein balance. The amine group, in conjunction with other structural components, is likely implicated in these binding interactions. Cereblon-Mediated Pathways , The interaction between thalidomide and CRBN is linked to the regulation of the ubiquitin-proteasome system. The amine group likely facilitates the interaction between thalidomide and CRBN, resulting in subsequent impacts on the breakdown of certain proteins by ubiquitination. Immunomodulatory Effects , The immunomodulatory effects of thalidomide are attributed to its interaction with CRBN and its influence on the ubiquitin-proteasome system. The medicine has been used in the management of disorders characterised by dysregulated immune responses, such as multiple myeloma and leprosy. Anti-Inflammatory Actions , thalidomide's anti-inflammatory properties are attributed to the involvement of the amine group, along with other structural aspects. Thalidomide regulates the function of certain proteins linked to inflammation, resulting in a decrease in the inflammatory reaction seen in specific autoimmune disorders. Angiogenesis Inhibition , The amine group may also play a role in Thalidomide's capacity to suppress angiogenesis, which is the process of forming new blood vessels. Angiogenesis inhibition is significant in the management of some types of malignancies since it aids in regulating tumour development. It is crucial to take into account the comprehensive molecular structure of thalidomide and the various functional groups, such as the amine group, that play a role in its pharmacological effects. Furthermore, the stereochemistry of thalidomide plays a crucial role in determining its specific activities. The (R)-enantiomer is known to exhibit immunomodulatory effects, whereas the (S)-enantiomer has been found to be associated with teratogenic effects. The comprehension of this concept has resulted in the advancement of thalidomide derivatives that offer improved therapeutic advantages and minimised adverse effects. 5. Conclusions Significant peaks in Imatinib's and Thalidomide’s infrared spectra were observed when the study was being developed. The identified bands were ascribed to the various functioning classes that make up Imatinib and Thalidomide using the standard techniques for infrared spectral analysis. It has been documented how Imatinib and Thalidomide functional groups interact with respective target proteins. Additionally, Imatinib's and Thalidomide’s UV-Vis spectra were examined, and the energy intervals related to the peaks were identified and compiled. Imatinib's and Thalidomide’s molecular docking investigations were carried out using the target proteins Tyrosine Kinase Sh2 Domain, Tyrosine-Protein Kinase ABL1 and Cereblon Isoform 4 protein and the programs AutoDock 1.5.6 and BIOVIA. The numerous kinds of bindings between specific atoms, protein epitope groups, and the ligand were tabulated, and it was shown that ligand-protein Pose-1 and Pose-2 of Tyrosine Kinase Sh2 Domain, Tyrosine-Protein Kinase ABL1 and Cereblon Isoform 4 protein binding interactions had binding affinity values of -8.2 and − 8.2 kcal-mole − 1 , binding − 10.1 and − 11 kcal-mole − 1 and − 6.3 and − 6.2 kcal-mole − 1 , respectively. Imatinib's and Thalidomide molecular docking analysis helps to pinpoint the specific site of binding with Tyrosine Kinase Sh2 Domain, Tyrosine-Protein Kinase ABL1 and Cereblon Isoform 4 protein and the target proteins unusual way that Imatinib and Thalidomide works with malignant cells. Precision modification of regulatory and reciprocating residues within designated cancer agents represents a cutting-edge strategy in the quest for more effective cancer therapies. By systematically addressing undesirable effects and optimizing therapeutic actions, this approach holds the potential to transform the landscape of cancer treatment. As researchers delve deeper into the intricacies of cancer biology and drug interactions, the promise of precision modification brings us closer to a future where anti-cancer therapies are not only more potent but also more tailored to individual patient needs. Declarations Funding None Conflicts of interests None. Author Contribution P. Venkata Ramana : Conceptualization, Methodology, Investigation, Validation, Software, Formal analysis, Writing – original draft, Writing – review & editing, Visualization, Supervision, Project administration. Y. Rama Krishna: Software, Validation, Supervision, Project administration. K. Chandra Mouli: Validation, Supervision, Project administration, Resources. References H. 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Tables Table 1 : Frequency, corresponding absorption, transmission (%), and functional group assignment of Imatinib S.No Wavenumber (cm -1 ) Absorption Transmission (%) Functional group 1 3340 0.0402 91.16 υCH 2 3321 0.0396 91.29 υCH 3 3315 0.0396 91.29 υCH 4 3303 0.0393 91.35 υCH3ss 5 2920 0.0453 90.1 υCHmeln 6 2851 0.0395 91.31 υCHmeln 7 1655 0.0683 85.45 υC=O 8 1595 0.0565 87.81 υC=C 9 1574 0.0604 87.02 υC=C 10 1558 0.0626 86.58 υCC, βHCH 11 1535 0.0591 87.28 υCC, βCH 12 1491 0.0478 89.58 βCH 3 ib, βCH 3 ir 13 1481 0.0662 85.87 βCH 3 ob, βCH 3 or 14 1466 0.0664 85.83 βCH 2 Rocking 15 1440 0.0544 88.23 υCC 16 1424 0.0643 86.24 βCH 2 Twisting 17 1416 0.0696 85.2 βCH 2 Scissoring 18 1388 0.0531 88.5 βNCH 2 19 1374 0.0433 90.52 βCH 2 Rocking 20 1361 0.0452 90.12 υC=N 21 1338 0.0406 91.08 βNCH 22 1316 0.0537 88.37 υCN 23 1308 0.0547 88.17 υCN 24 1283 0.0664 85.83 Ring bending 25 1270 0.0561 87.89 βCH 2 Twisting 26 1224 0.103 78.89 βCH 3 ir 27 1181 0.0723 84.67 υCN 28 1166 0.1083 77.93 βCH 3 or 29 1143 0.077 83.76 υCC ring 30 1130 0.0746 84.22 υCC ring 31 1098 0.0802 83.14 Ring bending 32 1078 0.0823 82.74 βCH 2 Twisting 33 1050 0.0845 82.32 βCH 3 ir 34 1037 0.1447 71.67 υCC ring 35 1011 0.1041 78.69 βCH 3 or 36 981 0.0942 80.51 υCC ring 37 945 0.052 88.72 υCC 38 922 0.0552 88.07 υCC 39 916 0.0542 88.27 υCC ring 40 891 0.0462 89.91 υCC 41 883 0.0493 89.27 υCC ring 42 861 0.0527 88.58 Ring trigonal d 43 851 0.0571 87.68 ωCH 44 842 0.0498 89.17 βCH 2 Wagging 45 829 0.0503 89.07 ωCH 46 816 0.0716 84.81 ωCH 47 804 0.0796 83.26 τ Ring trigonal d 48 791 0.0576 87.58 ωCH 49 781 0.0514 88.84 Ring sym d 50 765 0.0844 82.34 Ring asym d 51 751 0.0807 83.05 Ring torsion 52 712 0.0736 84.42 ωCCN 53 695 0.076 83.95 ωCC 54 666 0.0686 85.39 ωCCN 55 656 0.0768 83.8 ωCH 56 646 0.0886 81.55 ωCC 57 618 0.0974 79.91 ωCCN 58 597 0.0938 80.58 ωCC 59 558 0.0977 79.86 τ Ring sym d 60 549 0.1366 73.02 ωCH 61 522 0.1358 73.15 τ Ring asym d 62 503 0.1048 78.56 ωCC 63 481 0.1138 76.95 τNCNC 64 471 0.106 78.35 τCCCH 65 458 0.113 77.1 τCCNC “υ : Stretching, β : In-plane bending, ω : Out-of-plane bending, τ : Torsion, meln: Methylene , ss: symmetric stretching , is : in-plane stretching, os : out-of-plane stretching, ir : in-plane rocking or : Out-plane rocking, ib : in-plane bending, ob : Out-of-plane bending d : deformation sym d : Symmetric deformation, asym d : asymmetric deformation”. Table 2 : Frequency corresponding absorption, transmission and functional group assignment of Thalidomide. S.No Wavenumber (cm -1 ) Absorption Transmission (%) Functional group 1 3393 0.0305 93.22 υNH 2 3373 0.0333 92.62 υCH 3 3354 0.0339 92.49 υCHmeln 4 3346 0.0341 92.45 υCHmeln 5 3341 0.0342 92.43 υCH 6 3332 0.0345 92.36 υCH 7 3329 0.0346 92.34 υCH 8 3317 0.0348 92.3 υCH 9 3310 0.0349 92.28 υCH 10 3285 0.0372 91.79 υCH 11 3278 0.0375 91.73 υCH 12 3266 0.0374 91.75 υCH 13 3252 0.0373 91.77 υCH 14 3235 0.0374 91.75 υCH 15 3229 0.0379 91.64 υCH 16 3208 0.0398 91.24 υCH 17 3193 0.0412 90.95 υCH 18 3097 0.0386 91.5 υCH 19 2914 0.035 92.26 υCH 20 2902 0.0332 92.64 υCH 21 1772 0.0432 90.53 υC=O 22 1732 0.0924 80.84 υC=O 23 1708 0.182 65.77 υC=O 24 1695 0.1852 65.28 υC=O 25 1668 0.0937 80.59 υCC 26 1611 0.0404 91.12 υCC 27 1471 0.0557 87.96 υCC 28 1434 0.0422 90.74 βHCH 29 1410 0.0444 90.28 βCH 30 1385 0.159 69.34 βCH2 Scissoring 31 1360 0.1072 78.13 υCN 32 1345 0.0865 81.94 βCH2 Twisting 33 1327 0.1228 75.37 υCC 34 1303 0.0526 88.59 υCN 35 1296 0.0481 89.52 βCH2 Rocking 36 1283 0.0317 92.96 βNCH 37 1258 0.1202 75.82 υCC ring 38 1208 0.1391 72.59 υCC 39 1198 0.1383 72.73 βCH2 Twisting 40 1176 0.0785 83.46 Ring trigonal d 41 1166 0.0785 83.46 βCCN 42 1141 0.0694 85.23 βCH2 Wagging 43 1113 0.1518 70.5 υCC 44 1092 0.1325 73.71 βCH2 Rocking 45 1071 0.1154 76.67 τ Ring trigonal d 46 1032 0.1021 79.05 ωCH 47 1019 0.133 73.62 Ring trigonal d 48 1001 0.0937 80.59 ωCH 49 990 0.1135 77 βCH2Wagging 50 949 0.0378 91.66 ωCH 51 915 0.0548 88.15 ωCH 52 890 0.0934 80.65 τ Ring trigonal d 53 874 0.0673 85.64 βCCO 54 859 0.0963 80.11 Ring sym d 55 803 0.0702 85.07 Ring asym d 56 775 0.0753 84.08 Ring torsion 57 756 0.0811 82.97 ωCCN 58 728 0.2549 55.6 ωCC 59 699 0.071 84.92 τ Ring sym d 60 667 0.0789 83.39 βOCO 61 649 0.0604 87.02 ωCC 62 631 0.0656 85.98 ωCCN 63 606 0.1656 68.3 ωCCO 64 566 0.1056 78.42 τ Ring asym d 65 552 0.0872 81.81 ωCCO 66 532 0.2103 61.62 τCCCO 67 501 0.0736 84.41 ωCCN 68 487 0.0739 84.35 τRing asyd 69 469 0.1984 63.33 τCCCN “υ : Stretching, β : In-plane bending, ω : Out-of-plane bending, τ : Torsion, meln: Methylene , ss: symmetric stretching , is : in-plane stretching, os : out-of-plane stretching, ir : in-plane rocking or : Out-plane rocking, ib : in-plane bending, ob : Out-of-plane bending d : deformation sym d : Symmetric deformation, asym d : asymmetric deformation”. Table.3 : Molecular docking investigation data of Pose-1 of Imatinib with Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) (Binding Energy -8.2 kcal/mol, RMSD l.b = 0.00 Å, RMSD u.b = 0.00 Å) S.No Category Bond Type From To Bond distance(Å) 1 H Bond Conventional Imatinib (H46) 1AB2 (C:SER368:OG) 2.40 2 H Bond Conventional Imatinib (N22) 1AB2 (B:ASP295:OD2) 3.34 3 H Bond Conventional Imatinib (H42) 1AB2 (C:GLU513:OE1) 2.65 4 H Bond Conventional Imatinib (H42) 1AB2 (C:GLU513:OE2) 2.71 5 Electrostatic Pi-Anion 1AB2(B:ASP295:OD1) Imatinib (C10-C15 ring) 3.46 6 Electrostatic Pi-Anion 1AB2(C:GLU513:OE2) Imatinib (C10-C15 ring) 3.77 7 Hydrophobic Pi-Sigma 1AB2(B:LEU303:CD1) Imatinib (C2-C7 ring) 3.54 8 Hydrophobic Pi-Pi Stacked 1AB2(C:HIS314) Imatinib (C17-C22 ring) 4.64 9 Hydrophobic Pi-Alkyl Imatinib (C17-C22 ring) 1AB2(C:PRO315) 5.19 H-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for numbering of atoms Table.4 : Molecular docking investigation data of Pose-2 of Imatinib with Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) (Binding Energy -8.2 kcal/mol, rmsd l.b = 3.5 Å, rmsd u.b = 4.8 Å) S.No Category Bond Type From To Bond distance(Å) 1 H Bond Conventional Imatinib (H46) 1AB2 (C:SER368:OG) 2.72 2 H Bond Conventional Imatinib (H42) 1AB2 (C:GLU513:OE2) 2.54 3 H Bond Carbon Imatinib (C35) 1AB2 (B:THR325:OG1) 3.55 4 H Bond Carbon Imatinib (C37) 1AB2 (B:THR325:OG1) 3.57 5 Electrostatic Pi-Anion 1AB2(B:ASP295:OD1) Imatinib (C10-C15 ring) 3.48 6 Electrostatic Pi-Anion 1AB2(B:ASP295:OD2) Imatinib (C12-C17 ring) 4.25 7 Electrostatic Pi-Anion 1AB2(C:GLU513:OE1) Imatinib (C2-C7 ring) 3.82 8 Hydrophobic Pi-Pi Stacked 1AB2(C:HIS314) Imatinib (C17-C22 ring) 4.50 9 Hydrophobic Pi-Pi T-shaped 1AB2 (C:HIS509) Imatinib (C10-C15 ring) 5.75 H-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for numbering of atoms Table.5 : Molecular docking investigation data of Pose-1 of Imatinib with Tyrosine-Protein Kinase ABL1 (PDB ID: 7N9G) (Binding Energy -11 kcal/mol, RMSD l.b = 1.38 Å, RMSD u.b = 2.34 Å) S.No Category Bond Type From To Bond distance(Å) 1 H Bond Conventional 7N9G (C:SER368:OG) Imatinib (N28) 2.34 2 H Bond Conventional Imatinib (H42) 7N9G (B:ASP344:OD2) 1.95 3 H Bond Carbon Imatinib (C32) 7N9G (A:TYR276:OH) 3.51 4 H Bond Carbon Imatinib (C23) 7N9G (B: MET337: O) 3.31 5 Electrostatic Pi-Anion 7N9G (B:ASP344:OD2) Imatinib (C10-C15 ring) 4.43 6 Hydrophobic Pi-Sigma 7N9G (B:LEU267:CB) Imatinib (C11-N22 ring) 3.94 7 Hydrophobic Pi-Pi T-shaped 7N9G (A:TYR276) Imatinib (C2-C7 ring) 5.95 8 Hydrophobic Alkyl 7N9G (B:LEU267) Imatinib (C23-C28 ring) 4.98 9 Hydrophobic Alkyl 7N9G (B:VAL275) Imatinib (C23-C28 ring) 5.28 Table.6 : Molecular docking investigation data of Pose-2 of Imatinib with Tyrosine-Protein Kinase ABL1 (PDB ID: 7N9G) (Binding Energy -10.1 kcal/mol, rmsd l.b = 4.8 Å, rmsd u.b = 6.5 Å) S.No Category Bond Type From To Bond distance(Å) 1 H Bond Conventional 7N9G (B:MET337:HN) Imatinib (N28) 2.32 2 H Bond Conventional Imatinib (H42) 7N9G (B:ASP344:OD2) 2.06 3 H Bond Carbon Imatinib (C23) 7N9G (B: MET337: O) 3.29 4 Electrostatic Pi-Cation 7N9G (A:LYS266:NZ) Imatinib (C2-C7 ring) 4.76 5 Electrostatic Pi-Anion 7N9G (B:ASP344:OD2) Imatinib (C10-C15 ring) 4.36 6 Hydrophobic Pi-Sigma 7N9G (B:LEU267:CB) Imatinib (C11-N22 ring) 3.92 7 Hydrophobic Alkyl 7N9G (B:LEU267) Imatinib (C23-C28 ring) 4.99 8 Hydrophobic Alkyl 7N9G (B:VAL275) Imatinib (C23-C28 ring) 5.31 9 Hydrophobic Alkyl 7N9G (B:ALA288) Imatinib (C23-C28 ring) 4.25 Table.7 : Molecular docking investigation results of Pose-1 of Thalidomide with Cereblon Isoform 4 protein (PDB ID: 4V2Y) (Binding Energy -6.3 kcal/mol, RMSD l.b = 0.00 Å, RMSD u.b = 0.00 Å) S.No Category Bond Type From To Bond distance(Å) 1 H-Bond Conventional 4V2Y(A:ARG57:HH22) Thalidomide(O18) 2.73 2 H-Bond Conventional 4V2Y(C:ARG25:HH11) Thalidomide(O19) 2.08 3 H-Bond Conventional 4V2Y(C:GLN26:HE22) Thalidomide(O18) 2.14 4 H-Bond Conventional 4V2Y(C:ARG117:HE) Thalidomide(O11) 1.96 5 H-Bond Conventional Thalidomide(H24) 4V2Y(A:GLU45:OE2) 2.28 6 Electrostatic Pi-Anion 4V2Y(C:ASP116:OD2) Thalidomide (C4-C9 ring) 4.22 H-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for number and position of atoms Table.8 : Molecular docking investigation results of Pose-2 of Thalidomide with Cereblon Isoform 4 protein (PDB ID: 4V2Y) (Binding Energy -6.2 kcal/mol, rmsd l.b = 1.03 Å, rmsd u.b = 2.23 Å) S.No Category Bond Type From To Bond distance(Å) 1 H-Bond Conventional 4V2Y(C:ARG25:HH11) Thalidomide(O19) 2.20 2 H-Bond Conventional 4V2Y(C:GLN26:HE22) Thalidomide(O18) 2.261 3 H-Bond Conventional 4V2Y(C:ARG117:HE) Thalidomide(O10) 2.12 4 H-Bond Conventional Thalidomide(H24) 4V2Y (B:GLY42:O) 2.97 5 H-Bond Carbon 4V2Y (C:ARG25:CD) Thalidomide(O11) 3.60 6 Electrostatic Pi-Anion 4V2Y(C:ASP116:OD2) Thalidomide (C4-C9 ring) 4.04 H-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for number and position of atoms Additional Declarations No competing interests reported. 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Imatinib\u003c/p\u003e","description":"","filename":"1.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/f0b279ef173fab65126e763a.png"},{"id":54927571,"identity":"bd96ee6d-f7bb-4786-b613-3ed4c5b769cc","added_by":"auto","created_at":"2024-04-18 17:30:01","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":221926,"visible":true,"origin":"","legend":"\u003cp\u003e3D structural representation of the atomic view of Imatinib\u003c/p\u003e","description":"","filename":"2.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/605a0e75bd92f489a85c4d1a.png"},{"id":54927572,"identity":"c7749714-95f8-45aa-bbe9-f7e8a59a8677","added_by":"auto","created_at":"2024-04-18 17:30:01","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":195989,"visible":true,"origin":"","legend":"\u003cp\u003e3D structural representation of the atoms number view of Imatinib\u003c/p\u003e","description":"","filename":"3.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/280a610f416f5703bb7d3857.png"},{"id":54927578,"identity":"ec167600-a8c6-4b38-b127-1c08a224ffce","added_by":"auto","created_at":"2024-04-18 17:30:02","extension":"png","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":38312,"visible":true,"origin":"","legend":"\u003cp\u003e2D structural schematic representation of Thalidomide\u003c/p\u003e","description":"","filename":"4.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/f8d34ee6a9d50a4c43708cfa.png"},{"id":54927576,"identity":"0f1d250d-a07b-4d2b-ae71-3192ac656630","added_by":"auto","created_at":"2024-04-18 17:30:02","extension":"png","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":176374,"visible":true,"origin":"","legend":"\u003cp\u003e3D structural representation of the Thalidomide\u003c/p\u003e","description":"","filename":"5.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/3996b8d2fd8cbe666a4aaf1d.png"},{"id":54927585,"identity":"2c884699-c17d-4653-a9d4-9cfd625d4c26","added_by":"auto","created_at":"2024-04-18 17:30:03","extension":"png","order_by":6,"title":"Figure 6","display":"","copyAsset":false,"role":"figure","size":213613,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e6a\u003c/strong\u003e: Absorption FT-IR spectrum of Imatinib (3600-1200)\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e6b\u003c/strong\u003e: Absorption FT-IR spectrum of Imatinib (1200 - 400)\u003c/p\u003e","description":"","filename":"6.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/8c1edfa481363a9914d0c39f.png"},{"id":54927584,"identity":"a2224228-93e3-45d8-89f1-24cfcf188a00","added_by":"auto","created_at":"2024-04-18 17:30:03","extension":"png","order_by":7,"title":"Figure 7","display":"","copyAsset":false,"role":"figure","size":110481,"visible":true,"origin":"","legend":"\u003cp\u003eUV-Vis spectrum of Imatinib\u003c/p\u003e","description":"","filename":"7.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/6dcd2b7254f91bb2f6247f41.png"},{"id":54927583,"identity":"78b50473-ad32-4c39-b3a6-73f47c462b22","added_by":"auto","created_at":"2024-04-18 17:30:02","extension":"png","order_by":8,"title":"Figure 8","display":"","copyAsset":false,"role":"figure","size":178767,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e8a\u003c/strong\u003e: Absorption FT-IR spectrum of Imatinib (3600-1400)\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e8b\u003c/strong\u003e: Absorption FT-IR spectrum of Imatinib (1400 - 400)\u003c/p\u003e","description":"","filename":"8.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/2cf8a2e2d21d3df8d333d76b.png"},{"id":54928282,"identity":"94fe00e9-3e22-42f1-b860-fb62737af642","added_by":"auto","created_at":"2024-04-18 17:38:02","extension":"png","order_by":9,"title":"Figure 9","display":"","copyAsset":false,"role":"figure","size":116039,"visible":true,"origin":"","legend":"\u003cp\u003eAbsorption FT-IR spectrum of Imatinib\u003c/p\u003e","description":"","filename":"9.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/7ff16fbdca676137ac41872d.png"},{"id":54928283,"identity":"f7a6e3d1-d8bc-4eed-9aa2-dd41e6a57cf9","added_by":"auto","created_at":"2024-04-18 17:38:02","extension":"png","order_by":10,"title":"Figure 10","display":"","copyAsset":false,"role":"figure","size":123196,"visible":true,"origin":"","legend":"\u003cp\u003ea, b: Hydrogen Bond and Ramachandran plot of Imatinib docking interaction with Tyrosine Kinase Sh2 Domain\u003c/p\u003e","description":"","filename":"10.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/109788da654eefc4fa5c6cb8.png"},{"id":54928281,"identity":"25790fb6-ba30-40cf-abcb-02d229dc76a7","added_by":"auto","created_at":"2024-04-18 17:38:02","extension":"png","order_by":11,"title":"Figure 11","display":"","copyAsset":false,"role":"figure","size":256502,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e11a\u003c/strong\u003e: 2D layout of Imatinib docking interaction in pose -1 with Tyrosine Kinase Sh2 Domain\u003c/p\u003e\n\u003cp\u003eGreen: Hydrogen Bond, Saffron: Electrostatic, Pink: Pi –Pi Stacked, Pale pink: Alkyl\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e11b\u003c/strong\u003e: 3D layout of Imatinib docking interaction in pose -1 with Tyrosine Kinase Sh2 Domain\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e11c\u003c/strong\u003e: 3D surface layout of Imatinib docking interaction in pose -1 with Tyrosine Kinase Sh2 Domain\u003c/p\u003e","description":"","filename":"11.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/2860e0fcaf747d3b42b54cb3.png"},{"id":54928284,"identity":"6a6cfcba-1bdc-4b9e-9fe7-5edb183c9672","added_by":"auto","created_at":"2024-04-18 17:38:03","extension":"png","order_by":12,"title":"Figure 12","display":"","copyAsset":false,"role":"figure","size":273648,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e12a\u003c/strong\u003e: 2D layout of Imatinib docking interaction in pose -2 with Tyrosine Kinase Sh2 Domain\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e12b\u003c/strong\u003e: 3D layout of Imatinib docking interaction in pose -2 with Tyrosine Kinase Sh2 Domain\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e12c\u003c/strong\u003e: 3D surface layout of Imatinib docking interaction in pose -2 with Tyrosine Kinase Sh2 Domain\u003c/p\u003e","description":"","filename":"12.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/de180bac5a67674479e8ffe7.png"},{"id":54927575,"identity":"ff779f85-cc53-47aa-a58a-aff504b8375c","added_by":"auto","created_at":"2024-04-18 17:30:02","extension":"png","order_by":13,"title":"Figure 13","display":"","copyAsset":false,"role":"figure","size":126873,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ea, b\u003c/strong\u003e: Hydrogen Bond and Ramachandran plot of Imatinib docking interaction with Tyrosine-Protein Kinase ABL1\u003c/p\u003e","description":"","filename":"13.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/17182209af2290378ba34bbc.png"},{"id":54927586,"identity":"88ebb89b-d6e2-4d57-a2ac-98dfd77015cd","added_by":"auto","created_at":"2024-04-18 17:30:03","extension":"png","order_by":14,"title":"Figure 14","display":"","copyAsset":false,"role":"figure","size":311675,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e14a\u003c/strong\u003e: 2D layout of Imatinib docking interaction in pose -1 with Tyrosine-Protein Kinase ABL1\u003c/p\u003e\n\u003cp\u003eGreen: Hydrogen Bond, Saffron: Electrostatic, Pink: Pi –Pi Stacked, Pale pink: Alkyl\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e14b\u003c/strong\u003e: 3D layout of Imatinib docking interaction in pose -1 with Tyrosine-Protein Kinase ABL1\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e14c\u003c/strong\u003e: 3D surface layout of Imatinib docking interaction in pose -1 with Tyrosine-Protein Kinase ABL1\u003c/p\u003e","description":"","filename":"14.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/8d7e63e6c7abee0282cf72cc.png"},{"id":54927573,"identity":"0cd6c3ce-04e9-4c46-9e85-517b82e8be31","added_by":"auto","created_at":"2024-04-18 17:30:01","extension":"png","order_by":15,"title":"Figure 15","display":"","copyAsset":false,"role":"figure","size":283218,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e15a\u003c/strong\u003e: 2D layout of Imatinib docking interaction in pose -2 with Tyrosine-Protein Kinase ABL1\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e15b\u003c/strong\u003e: 3D layout of Imatinib docking interaction in pose -2 with Tyrosine-Protein Kinase ABL1\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e15c\u003c/strong\u003e: 3D surface layout of Imatinib docking interaction in pose -2 with Tyrosine-Protein Kinase ABL1\u003c/p\u003e","description":"","filename":"15.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/4d1bfd79fa9c3f7ed1ebfe9b.png"},{"id":54927587,"identity":"9b2d41b7-36e7-4ae4-819c-6f9a6c6329ae","added_by":"auto","created_at":"2024-04-18 17:30:04","extension":"png","order_by":16,"title":"Figure 16","display":"","copyAsset":false,"role":"figure","size":149222,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003ea, b\u003c/strong\u003e: Hydrogen Bond and Ramachandran plot of Thalidomide docking interaction with Cereblon Isoform 4 protein\u003c/p\u003e","description":"","filename":"16.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/60b16bdc0212dd63fee66d54.png"},{"id":54927581,"identity":"342e7bc9-1476-4404-8ca9-690c2d6eb069","added_by":"auto","created_at":"2024-04-18 17:30:02","extension":"png","order_by":17,"title":"Figure 17","display":"","copyAsset":false,"role":"figure","size":277220,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e17a\u003c/strong\u003e: 2D layout of Thalidomide docking interaction in pose -1 Cereblon Isoform 4 protein\u003c/p\u003e\n\u003cp\u003eGreen: Hydrogen Bond, Saffron: Electrostatic, Pink: Pi –Pi Stacked, Pale pink: Alkyl\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e17b\u003c/strong\u003e: 3D layout of Thalidomide docking interaction in pose -1 Cereblon Isoform 4 protein\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e17c\u003c/strong\u003e: 3D surface layout of Thalidomide docking interaction in pose -1 Cereblon Isoform 4 protein\u003c/p\u003e","description":"","filename":"17.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/383ccb1030000ab7b6d81395.png"},{"id":54927579,"identity":"beac15a3-dc90-45a8-900c-420691b34748","added_by":"auto","created_at":"2024-04-18 17:30:02","extension":"png","order_by":18,"title":"Figure 18","display":"","copyAsset":false,"role":"figure","size":297835,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e18a\u003c/strong\u003e: 2D layout of Thalidomide docking interaction in pose -2 Cereblon Isoform 4 protein\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e18b\u003c/strong\u003e: 3D layout of Thalidomide docking interaction in pose -2 Cereblon Isoform 4 protein\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e18c\u003c/strong\u003e: 3D surface layout of Thalidomide docking interaction in pose -2 Cereblon Isoform 4 protein\u003c/p\u003e","description":"","filename":"18.png","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/ff6f7b15d7f5c2f22856b419.png"},{"id":55581870,"identity":"177cdc7f-2906-4e60-a769-3dcd62169330","added_by":"auto","created_at":"2024-04-30 07:54:33","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":4655336,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4261121/v1/66ca5755-a61c-49e1-959c-ad1adf5f01ef.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"An investigation of the anti-cancer drugs imatinib and thalidomide was conducted using analytical spectroscopy and molecular docking techniques","fulltext":[{"header":"1. Introduction","content":"\u003cp\u003eThe pursuit of solutions to medical challenges associated with cancer has consistently stood out as a highly promising area of scientific research. The staggering statistic of 20.1\u0026nbsp;million individuals undergoing cancer treatment in 2022 underscores the escalating prevalence of this disease. Alarmingly, projections indicate a significant rise, with an estimated 27.5\u0026nbsp;million new cancer cases expected annually worldwide by the year 2040. This data supports the idea that cancer poses a serious risk to human health in the modern era[\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e]. For a long time, studies have focused on health issues associated with cancer. Such a study was done as part of this examination, with a focus on the anti-cancer medicinal chemical. Because of this, investigators looked at a number of significant anti-cancer agents and observed that fundamental spectroscopic analysis data of Imatinib and Thalidomide and molecular docking associations had not previously been established. This information is essential for comprehending the precise mechanism of action of the drugs and the interactions between various functional groups and the Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 binding proteins and Cereblon Isoform 4 protein. Imatinib, commonly known as Gleevec or Glivec, is classified as a type of medication referred to as a tyrosine kinase inhibitor (TKI). This drug targets specific enzymes involved in cell signalling processes, particularly in cancer cells where these enzymes are overactive, leading to uncontrolled growth. Imatinib's specificity lies in its ability to inhibit the BCR-ABL fusion protein, a genetic abnormality found in chronic myelogenous leukaemia (CML) and certain other cancers. By selectively targeting this fusion protein, Imatinib disrupts the signalling pathways that promote cancer cell growth, effectively stopping the aberrant cellular processes[\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e]. Its mechanism of action involves competitive inhibition, where Imatinib competes with ATP, a vital molecule in cellular energy processes, for \u0026ldquo;binding to the active site of tyrosine kinases\u0026rdquo;. By binding to this site, Imatinib prevents the transfer of phosphate groups essential for cell signalling, thereby halting the kinase activity and interrupting cancer cell growth. Imatinib's effectiveness extends beyond BCR-ABL; it also inhibits other tyrosine kinases like c-Kit and PDGF receptors. This broader inhibition is crucial for treating cancers with mutations in these receptors, such as gastrointestinal stromal tumours (GISTs), where Imatinib's ability to inhibit active c-Kit mutants is significant[\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eThalidomide is a medicine that has some potentially useful therapeutic features, but it also has some serious adverse effects, thus its usage has to be carefully monitored and supervised. Because of its possible immunomodulatory, anti-inflammatory, anti-angiogenic, and sedative effects, thalidomide is a promising option for the treatment of numerous disorders, including multiple myeloma. Thalidomide inhibits the production of TNF by monocytes and macrophages when they are activated by lipopolysaccharide or by T lymphocytes when they are stimulated by mitogenic stimuli. This is accomplished by increasing the rate at which TNF-mRNA is degraded[\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e]. By inhibiting the activation of NF-kB and decreasing the production of proteins such as IL-6, which are involved in cell proliferation and proliferation-related processes such as inflammation and angiogenesis as well as apoptosis protection, the decreased levels of TNF alter the mechanisms of intracellular transmission. Thalidomide, originally developed as a sedative and later withdrawn due to its teratogenic effects, has found renewed use in treating various medical conditions, including certain cancers. The precise mode of action of thalidomide is not fully understood, but its primary effects are thought to involve immunomodulation and anti-inflammatory properties[\u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eThese findings offer promising directions for refining therapeutic methodologies, aspiring toward the development of increasingly efficacious and precisely targeted anticancer medications. Their magnitude is paramount, marking a pivotal juncture in the sustained evolution of cancer research.\u003c/p\u003e"},{"header":"2. Mechanism of action of Imatinib","content":"\u003cp\u003eImatinib is a \u0026ldquo;crystalline powder of white to off-white\u0026rdquo; with a refractive index of 1.55, and its melting point ranges from 97 to 101\u0026deg;C. The Molecular formula of Imatinib is C29H31N7O, Molecular weight of 493.6, with a total of 68 atoms, and the structure is depicted in Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e and Fig.\u0026nbsp;\u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003e.\u003c/p\u003e \u003cp\u003eIt is a small molecule kinase inhibitor, that has completely changed how cancer is treated, especially chronic myeloid leukaemia. The constitutively active \u0026ldquo;BCR-ABL tyrosine kinase, which is brought on by the Philadelphia\u0026rdquo; chromosomal aberrations in CML, is blocked by the protein-tyrosine \u0026ldquo;kinase inhibitor imatinib mesylate\u0026rdquo;[\u003cspan citationid=\"CR6\" class=\"CitationRef\"\u003e6\u003c/span\u003e], [\u003cspan citationid=\"CR7\" class=\"CitationRef\"\u003e7\u003c/span\u003e]. Despite the fact that the \u0026ldquo;function of normal BCR is yet unclear, ABL activation\u0026rdquo; is strongly related to cancer cell survival and proliferation and is overexpressed in a variety of tumours. By attaching to the ATP pocket in the BCR-ABL protein's active site, imatinib prevents the target protein from being phosphorylated downstream[\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e], [\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eIt was labelled a \"miracle drug due to its clinical success\u0026rdquo;, as stated by oncologist Dr. Brian, \"Complete hematologic responses were observed in 53 of 54 patients with CML treated with a daily dosage of 300 mg or more and typically occurred in the first four weeks of therapy.\" As a result of imatinib's ability to be individually customized to each patient's particular cancer genetics, a new category of therapy known as \"targeted therapy\" was also formed by its discovery. Imatinib is a pioneering instance of selective target-based cancer treatment with good response rates and few adverse effects[\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eA tyrosine kinase inhibitor (TKI), Imatinib (Gleevec), is used to treat metastatic malignant gastrointestinal stromal tumours and chronic myeloid leukaemia with the Philadelphia chromosome (Ph+)[\u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e]. After oral treatment, imatinib is well absorbed and reaches its peak \u0026ldquo;plasma concentrations in 2\u0026ndash;4 hours. Imatinib has an elimination half-life of 18 and 40 hours\u0026rdquo;, respectively, as does its main active metabolite, the N-desmethyl derivative[\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eAside from its required effects, Imatinib's active component, everolimus, may produce certain undesirable side effects as well. Even though not all of these adverse effects may occur, if they do, one should get medical care right away to avoid further complications[\u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eThe potential side effects of the drug include facial, hand, leg, or foot swelling, nosebleeds, bluish lips and fingernails, chest pain or discomfort, abdominal pain, cramps, burning, or tenderness, bleeding from surgical wounds, blood in the urine, and bloody eyes.\u003c/p\u003e"},{"header":"3. Mechanism of action of Thalidomide","content":"\u003cp\u003eThe molecular formula of thalidomide is C\u003csub\u003e13\u003c/sub\u003eH\u003csub\u003e10\u003c/sub\u003eN\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e4\u003c/sub\u003e, indicating 13 carbon atoms, 10 hydrogen atoms, 2 nitrogen atoms, and 4 oxygen atoms in its structure, molecular weight of 258.2, with a total of 29 atoms, and the structure is depicted in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003e and Fig.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e. It's important to note that the stereochemistry of thalidomide is significant. The immunomodulatory medicine thalidomide (Immunoprin) inhibits angiogenesis, making it useful in treating multiple myeloma and prostate cancer. Originally used as a sedative in the late 1950s, thalidomide is a derivative of glutamic acid. The transformation of Thalidomide from an infamous medicine linked to birth deformities into a beneficial therapeutic agent for certain medical illnesses, such as cancer, exemplifies the extraordinary process of scientific rediscovery and repurposing. Thalidomide has shown efficacy in treating some types of cancer, including multiple myeloma, however, its use as an anti-cancer drug is a relatively recent advancement[\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eThalidomide's anti-cancer effects were identified via the observation of its capacity to hinder the development of new blood vessels, a phenomenon referred to as angiogenesis inhibition. Angiogenesis is a vital process in the development and dissemination of tumours since it enables cancer cells to get the essential nutrients and oxygen required for their survival and proliferation. Thalidomide's ability to prevent the formation of new blood vessels (anti-angiogenic characteristics) makes it a very attractive option for interfering with this biological process and preventing the development of tumours [\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eThalidomide's mode of action and its impact, particularly regarding its potential to cause birth defects, remain not entirely elucidated. Current theories propose that the protein cereblon (CRBN), part of a degradation-targeting complex within cells, interacts with thalidomide and similar compounds. This interaction is believed to influence the identification of specific molecules for degradation, though the precise process is not fully comprehended. CRBN is recognized as crucial for both the detrimental effects, such as birth defects, and the therapeutic benefits associated with thalidomide[\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eThalidomide possesses diverse pharmacological properties, including immunomodulation, anti-inflammatory effects, and antiangiogenic activity. These characteristics contribute to its therapeutic potential in various medical conditions[\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e]. The Food and Drug Administration (FDA) granted approval for thalidomide's use in treating erythema nodosum leprosum, a complication of leprosy, in 1998[\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e]. This approval underscores thalidomide's efficacy in managing specific conditions, despite its historical association with adverse effects. Ongoing research continues to deepen our understanding of thalidomide's mechanisms and its applications in pharmacology and cancer research[\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e].\u003c/p\u003e"},{"header":"4. Results and discussion","content":"\u003cdiv id=\"Sec5\" class=\"Section2\"\u003e\n\u003ch2\u003e4.1 Experimental details\u003c/h2\u003e\n\u003cp\u003eCipla Laboratories has kindly provided the drugs Imatinib and Thalidomide. \u0026ldquo;They are used to make spectral measurements. The Perkin Elmer spectra Two FTIR-ATR spectrophotometer is used to record the spectra of the Imatinib and Thalidomide in the range 4000\u0026thinsp;\u0026minus;\u0026thinsp;450 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e with a resolution of less than 1 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e\u0026rdquo;[\u003cspan class=\"CitationRef\"\u003e17\u003c/span\u003e]. Tables\u0026nbsp;1 and \u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e detail the frequency profiles from the experiments.\u003c/p\u003e\n\u003cp\u003eTables\u0026nbsp;1 and \u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e present a condensed overview of the observed frequencies. Meanwhile, Figs.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e6\u003c/span\u003ea, \u003cspan class=\"InternalRef\"\u003e6\u003c/span\u003eb and \u003cspan class=\"InternalRef\"\u003e8\u003c/span\u003ea, \u003cspan class=\"InternalRef\"\u003e8\u003c/span\u003eb exhibit the FT-IR spectra of Imatinib and Thalidomide. The \u0026ldquo;Perkin Elmer LAMBDA 35 UV/Vis DRS/DTS spectrophotometer was employed to record the UV-Vis spectra. The UV-Visible absorption spectra\u0026rdquo; were meticulously measured within an ethanol solution, encompassing wavelengths ranging from 190 to 1100 nm [\u003cspan class=\"CitationRef\"\u003e18\u003c/span\u003e]. Figure\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e7\u003c/span\u003e and Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e depict the UV-Vis spectra of Imatinib and Thalidomide.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec6\" class=\"Section2\"\u003e\n\u003ch2\u003e4.2 FT-IR Spectrum Analysis of Imatinib\u003c/h2\u003e\n\u003cp\u003eStandard analyses of Imatinib's FT-IR spectra suggest that the anti-cancer drug has several functional groups, which can be categorized into distinct classifications. \u0026ldquo;The title drug's CH stretching groups\u0026rdquo; correlate to Imatinib's FT-IR frequencies 3340, 3321, and 3315 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, which were shown to have a substantial region of absorption.[\u003cspan class=\"CitationRef\"\u003e19\u003c/span\u003e]. The CH3ss (Symmetrical Stretchings) stretching mode was ascribed a wavenumber of 3303 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. \u0026ldquo;The stretching groups of CHmeln can be recognized in the \u0026ldquo;FT-IR spectra\u0026rdquo; of the cancer drug as bands 2920, and 2851 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in the \u0026ldquo;Infrared Spectrum\u0026rdquo;. [\u003cspan class=\"CitationRef\"\u003e20\u003c/span\u003e][\u003cspan class=\"CitationRef\"\u003e21\u003c/span\u003e]. The C\u0026thinsp;=\u0026thinsp;O mode is designated as a frequency band of 1655 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in Imatinib's infrared spectrum [\u003cspan class=\"CitationRef\"\u003e22\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eThe stretchings of \u0026beta;CH and \u0026beta;HCH with bands of 1558 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e and 1535 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, severally, as well as \u0026nu;C-C of Imatinib at 1440 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e are assigned [\u003cspan class=\"CitationRef\"\u003e23\u003c/span\u003e]. While studying \u0026ldquo;the infrared spectra of the\u0026rdquo; titular cancer agent, the modes of in-plane bending\u0026rdquo; CH3ib and CH3ir were allotted to 1491 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, and 1481 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e discovered in Imatinib's \u0026ldquo;FT-IR spectra\u0026rdquo; was imputed to \u0026beta;CH3ob and \u0026beta;CH3or, severally [\u003cspan class=\"CitationRef\"\u003e24\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eThe 1466 and 1374 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e wavenumbers in the molecule's infrared spectrum can be used to explain Imatinib's CH2 rocking modes. The bands at wavenumber 1424 and 1270 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in \u0026ldquo;the FT-IR spectrum\u0026rdquo; of cancer agents were CH2Twisting modes. At a wavenumber of 1416 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in \"the infrared spectrum\u0026rdquo;, the \u0026beta;CH2, also known as CH2Scissoring, has been identified [\u003cspan class=\"CitationRef\"\u003e25\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eImatinib's FT- IR Spectrum matches to the wavenumber area of 1388 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e that was assigned to the \u0026beta;NCH2. In contrast, the stretching modes of C\u0026thinsp;=\u0026thinsp;N and C-N, which have wavenumbers of 1361 and 1316, 1308 and 1181 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, severally, the \u0026beta;NCH has a wavenumber of 1338 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. \u0026ldquo;The IR spectrum\u0026rdquo; of Imatinib the bands at 1143, 1130, 1037, 981, 945, 922, 916, 891, and 883 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e; these bands were linked to the anti-cancerous drug's \u0026nu;C-C, and \u0026nu;C-Cring[\u003cspan class=\"CitationRef\"\u003e26\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eThe results show that \u0026ldquo;the ring trigonal deformation, ring symmetric deformation, ring asymmetric deformation, and ring torsion modes\u0026rdquo; correspond to wavenumbers 861, 781, 765, and 751 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e shown on Imatinib's infrared spectra, respectively[\u003cspan class=\"CitationRef\"\u003e24\u003c/span\u003e]. The frequency areas 851, 829, 816 and 791 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e of the \u0026ldquo;FT-IR spectra, the \u0026omega;CH has been assigned to the out-of-plane bending modes\u0026rdquo;(\u0026omega;) of Imatinib. While the \u0026tau; Ring Trigonal deformation was \u0026ldquo;ascribed to the frequency\u0026rdquo; of 804 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, \u0026beta;CH2 wagging might be \u0026ldquo;allotted to the wavenumber\u0026rdquo; of 842 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. Three \u0026omega;CCs, \u0026ldquo;with frequencies\u0026rdquo; of 695, 646 and 597 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, are assigned from the Imatinib IR spectrum [\u003cspan class=\"CitationRef\"\u003e27\u003c/span\u003e]. \u0026ldquo;The FT-IR spectra\u0026rdquo; of Imatinib, which has a frequency of 712, 666, and 618 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e attributed to \u0026omega;CCN. From \u0026ldquo;the FT-IR spectra\u0026rdquo; of Imatinib, \u0026ldquo;the wavenumbers\u0026rdquo; 558 and 522 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e are connected to \u0026tau; Ring symd and \u0026tau; Ring asymd that are present in the drug. The frequencies 712, and 618 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e of Imatinib's infrared spectra were identified as \u0026omega;CCN, and the torsion modes corresponded to the cancer drug's molecule, namely \u0026tau;NCNC, \u0026tau;CCCH, and \u0026tau;CCNC are assigned to the bands of 481, 471 and 458 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e of Imatinib's infrared spectra [\u003cspan class=\"CitationRef\"\u003e28\u003c/span\u003e].\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec7\" class=\"Section2\"\u003e\n\u003ch2\u003e4.3 Electron absorption spectra of Imatinib\u003c/h2\u003e\n\u003cp\u003eA \u0026ldquo;Perkin Elmer LAMBDA 35 UV/Vis DRS spectrophotometer\u0026rdquo; with a range of scannings \u0026ldquo;190\u0026ndash;1100 nm and bandwidth of 0.5\u0026ndash;4 nm\u0026rdquo; has been utilized to record Imatinib's \u0026ldquo;UV-vis absorption spectra. As may be seen in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e5\u003c/span\u003e, Imatinib's UV-Vis spectrum was recorded\u0026rdquo;.\u003c/p\u003e\n\u003cp\u003eThe peak absorbed by a substance corresponds to the electron shift over the HOMO and LUMO, from \u0026ldquo;the theory of molecular orbitals\u0026rdquo; [\u003cspan class=\"CitationRef\"\u003e29\u003c/span\u003e]. In the realm of molecular orbital theory, the absorption characteristics of a molecule are explained by \u0026ldquo;the electron transitions between the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). When the molecule absorbs light, electrons move from the HOMO to the LUMO, creating an excited state\u0026rdquo;. The energy necessary for this transition corresponds to specific wavelengths in \u0026ldquo;the absorption spectrum\u0026rdquo;. The \u0026ldquo;HOMO-LUMO\u0026rdquo; gap serves as a crucial indicator of a molecule's electronic structure[\u003cspan class=\"CitationRef\"\u003e22\u003c/span\u003e]. A smaller gap signifies that less energy is required for electronic transitions, making the molecule more responsive to lower-energy radiation.\u003c/p\u003e\n\u003cp\u003eFurthermore, in conjugated molecules, the HOMO-LUMO gap illustrates the energy needed for \u0026ldquo;internal charge transfer between electron-donating and electron-accepting groups\u0026rdquo; within the molecule. This concept is fundamental in the development of organic materials for optoelectronic devices. Essentially, the movement of electrons between these orbitals underlies a molecule's electronic behaviour and holds substantial importance in various technological contexts [\u003cspan class=\"CitationRef\"\u003e30\u003c/span\u003e]. The peaks absorption associated with the wavelength shown in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e5\u003c/span\u003e is 210, 246, 279, 301, 337, 372, 397, 429 and 459 nm, and the energy interval corresponding to the shifts of electrons are 5.91, 5.05, 4.45, 4.13, 3.69, 3.34, 3.17, 2.90, and 2.71 eV. The variance in energy levels can impact a molecule's ability to bind with specific receptors or proteins, thereby affecting their functioning and contributing to its anticancer properties. Molecules with larger energy gaps tend to be less polarized and possess a higher hardness, indicating low chemical reactivity and enhanced stability.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec8\" class=\"Section2\"\u003e\n\u003ch2\u003e4.4 FT-IR Spectrum Analysis of Thalidomide\u003c/h2\u003e\n\u003cp\u003eStandard analyses of Thalidomide's FT-IR spectra suggest that the anti-cancer drug has several functional groups, which can be categorized into distinct classifications. \u0026ldquo;The title drug's CH stretching groups\u0026rdquo; correlate to Thalidomide's FT-IR frequencies 3341, 3332, 3329, 3317, 3310, 3285, 3278, 3266, 3252, 3229, 3208, 3193, 3097, 2914 and 2902 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, which were shown to have a substantial region of absorption.[\u003cspan class=\"CitationRef\"\u003e19\u003c/span\u003e]. The NH stretching mode was ascribed a wavenumber of 3393 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. \u0026ldquo;The stretching groups of CHmeln can be recognized in the \u0026ldquo;FT-IR spectra\u0026rdquo; of the cancer drug as bands 3354, and 3346 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in the \u0026ldquo;Infrared Spectrum\u0026rdquo;. [\u003cspan class=\"CitationRef\"\u003e20\u003c/span\u003e][\u003cspan class=\"CitationRef\"\u003e21\u003c/span\u003e]. The C\u0026thinsp;=\u0026thinsp;O mode is designated as a frequency band of 1772, 1732, 1708 and 1695 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in Thalidomide's infrared spectrum [\u003cspan class=\"CitationRef\"\u003e22\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eThe stretchings of \u0026beta;CH and \u0026beta;HCH with bands of 1434 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e and 1410 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, severally, as well as \u0026nu;C-C of Thalidomide at 1668, 1611 and 1471 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e are assigned [\u003cspan class=\"CitationRef\"\u003e23\u003c/span\u003e][\u003cspan class=\"CitationRef\"\u003e24\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eThe 1296 and 1092 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e wavenumbers in the molecule's infrared spectrum can be used to explain Thalidomide's CH2 rocking modes. The bands at wavenumber 1345 and 1198 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in \u0026ldquo;the FT-IR spectrum\u0026rdquo; of cancer agents were CH2Twisting modes. At a wavenumber of 1385 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e in \"the infrared spectrum\u0026rdquo;, the \u0026beta;CH2, also known as CH2Scissoring, has been identified [\u003cspan class=\"CitationRef\"\u003e25\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eThalidomide's FT- IR Spectrum matches to the wavenumber area of 1388 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e that was assigned to the \u0026beta;NCH2. In contrast, the stretching modes of C-N, have wavenumbers of 1361 and 1316, 1308 and 1181 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, and the \u0026beta;NCH has a wavenumber of 1283 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. \u0026ldquo;The IR spectrum\u0026rdquo; of Thalidomide the bands at 1327, 1258, 1208, and 1113 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e; these bands were linked to the anti-cancerous drug's \u0026nu;C-C, and \u0026nu;C-Cring[\u003cspan class=\"CitationRef\"\u003e26\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eThe results show that \u0026ldquo;the ring trigonal deformation, ring symmetric deformation, ring asymmetric deformation, and ring torsion modes\u0026rdquo; correspond to wavenumbers 1176, 1019, 859, and 803 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e shown on Thalidomide's infrared spectra, respectively[\u003cspan class=\"CitationRef\"\u003e24\u003c/span\u003e]. The frequency areas 1032, 1001, 949 and 915 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e of the \u0026ldquo;FT-IR spectra, the \u0026omega;CH has been assigned to the out-of-plane bending modes\u0026rdquo;(\u0026omega;) of Thalidomide. While the \u0026tau; Ring Trigonal deformation was \u0026ldquo;ascribed to the frequencies\u0026rdquo; of 1141 and 990 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, \u0026beta;CH2 wagging might be \u0026ldquo;allotted to the wavenumber\u0026rdquo; of 842 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e. Three \u0026omega;CCs, \u0026ldquo;with frequencies\u0026rdquo; of 728 and 649 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, are assigned from the Thalidomide IR spectrum [\u003cspan class=\"CitationRef\"\u003e27\u003c/span\u003e]. \u0026ldquo;The FT-IR spectra\u0026rdquo; of Thalidomide, which has frequencies of 756, and 631 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e attributed to \u0026omega;CCN. From \u0026ldquo;the FT-IR spectra\u0026rdquo; of Thalidomide, \u0026ldquo;the wavenumbers\u0026rdquo; 699 and 566 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e are connected to \u0026tau; Ring symd and \u0026tau; Ring asymd that are present in the drug[\u003cspan class=\"CitationRef\"\u003e30\u003c/span\u003e]. While studying \u0026ldquo;the infrared spectra of the\u0026rdquo; titular cancer agent, the modes of out-of-plane bending\u0026rdquo; CCO were allotted to 606 and 552 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e discovered in Thalidomide's \u0026ldquo;FT-IR spectra\u0026rdquo; was imputed to \u0026omega;CCO. The frequencies 712, and 618 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e of Thalidomide's infrared spectra were identified as \u0026beta;CCO and \u0026beta;OCO, severally. The torsion modes corresponded to the cancer drug's molecule, namely \u0026tau;CCCO and \u0026tau;CCCN are assigned to the bands of 532 and 469 cm\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e of Thalidomide's infrared spectra [\u003cspan class=\"CitationRef\"\u003e28\u003c/span\u003e].\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec9\" class=\"Section2\"\u003e\n\u003ch2\u003e4.5 Electron absorption spectra of Thalidomide\u003c/h2\u003e\n\u003cp\u003eA \u0026ldquo;Perkin Elmer LAMBDA 35 UV/Vis DRS spectrophotometer\u0026rdquo; with a range of scannings \u0026ldquo;190\u0026ndash;1100 nm and bandwidth of 0.5\u0026ndash;4 nm\u0026rdquo; has been utilized to record Thalidomide's \u0026ldquo;UV-vis absorption spectra. As may be seen in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e, Thalidomide's UV-Vis spectrum was recorded\u0026rdquo;.\u003c/p\u003e\n\u003cp\u003eThe peak absorbed by a substance corresponds to the electron shift over the HOMO and LUMO, from \u0026ldquo;the theory of molecular orbitals\u0026rdquo; [\u003cspan class=\"CitationRef\"\u003e29\u003c/span\u003e]. In the realm of molecular orbital theory, the absorption characteristics of a molecule are explained by \u0026ldquo;the electron transitions between the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). When the molecule absorbs light, electrons move from the HOMO to the LUMO, creating an excited state\u0026rdquo;. The energy necessary for this transition corresponds to specific wavelengths in \u0026ldquo;the absorption spectrum\u0026rdquo; [\u003cspan class=\"CitationRef\"\u003e22\u003c/span\u003e]. The \u0026ldquo;HOMO-LUMO\u0026rdquo; gap serves as a crucial indicator of a molecule's electronic structure. A smaller gap signifies that less energy is required for electronic transitions, making the molecule more responsive to lower-energy radiation.\u003c/p\u003e\n\u003cp\u003eFurthermore, in conjugated molecules, the HOMO-LUMO gap illustrates the energy needed for \u0026ldquo;internal charge transfer between electron-donating and electron-accepting groups\u0026rdquo; within the molecule. This concept is fundamental in the development of organic materials for optoelectronic devices. Essentially, the movement of electrons between these orbitals underlies a molecule's electronic behaviour and holds substantial importance in various technological contexts [\u003cspan class=\"CitationRef\"\u003e30\u003c/span\u003e]. The peaks absorption associated with the wavelength shown in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e is 210, 246, 281, 301, 336, and 373 nm, and the energy intervals corresponding to the shifts of electrons are 5.91, 5.05, 4.42, 4.13, 3.69, 3.34 eV. The variance in energy levels can impact a molecule's ability to bind with specific receptors or proteins, thereby affecting their functioning and contributing to its anticancer properties. Molecules with larger energy gaps tend to be less polarized and possess a higher hardness, indicating low chemical reactivity and enhanced stability.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec10\" class=\"Section2\"\u003e\n\u003ch2\u003e4.6 Molecular Docking Analysis of Imatinib\u003c/h2\u003e\n\u003cp\u003eIn the field of medicinal chemistry, \u0026ldquo;computational techniques like molecular docking are employed to foresee how drugs may attach to receptor-binding sites and interact with one another\u0026rdquo;. These insights have paved the way for an exploration of the chemical components governing \u0026ldquo;ligand-protein interactions\u0026rdquo; in crucial therapeutic targets and the development of structure-based virtual screening for potential pharmaceuticals. Precisely predicting \u0026ldquo;the binding affinities and preferences of two molecules\u0026rdquo; is a particularly challenging aspect of the docking process. To obtain the most optimal docking solutions, docking algorithms evaluate binding affinities across various positions within receptor binding sites and ligand orientations. This evaluation involves comparing the ligand to its respective macromolecular partner (in this case, proteins) to determine the most favourable binding configuration. The final docking solution is then selected from a range of potential positions. Therefore, it becomes imperative to generate a substantial number of unique poses for the ligand within the protein's binding site, encompassing a variety of structural patterns and orientations. The present investigation involved the utilization of molecular docking with the Tyrosine Kinase Sh2 Domain and \u0026ldquo;Tyrosine-Protein Kinase ABL1\u0026rdquo; proteins [\u003cspan class=\"CitationRef\"\u003e31\u003c/span\u003e][\u003cspan class=\"CitationRef\"\u003e32\u003c/span\u003e]. The structure database of the 1AB2 and 7N9G (target proteins) was \u0026ldquo;acquired from the protein data bank\u0026rdquo; (RCSB) [\u003cspan class=\"CitationRef\"\u003e33\u003c/span\u003e]. The quality of the proteins is determined by comparing them to hydrogen bonds and Ramachandran plots, as illustrated in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e10\u003c/span\u003ea, \u003cspan class=\"InternalRef\"\u003e10\u003c/span\u003eb and Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e13\u003c/span\u003ea, \u003cspan class=\"InternalRef\"\u003e13\u003c/span\u003eb for the two proteins, severally. These plots demonstrate that all residues are accessible within the authorized range. Imatinib molecular docking investigations were carried out with the 1AB2 and 7N9G target proteins using the program \u0026ldquo;AutoDock 1.5.6 and BIOVIA from Discovery Studios\u0026rdquo; [\u003cspan class=\"CitationRef\"\u003e34\u003c/span\u003e][\u003cspan class=\"CitationRef\"\u003e35\u003c/span\u003e][\u003cspan class=\"CitationRef\"\u003e36\u003c/span\u003e][\u003cspan class=\"CitationRef\"\u003e37\u003c/span\u003e]. Ligand-target interaction was found in two separate postures for the two proteins, with affinities of binding \u0026minus;\u0026thinsp;8.2 and \u0026minus;\u0026thinsp;8.2 kcal-mole\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e and binding \u0026minus;\u0026thinsp;10.1 and \u0026minus;\u0026thinsp;11 kcal-mole\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e for the two proteins, respectively, as observed in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e11\u003c/span\u003ea), 11b), 11c), Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e12\u003c/span\u003ea), 12b), 12c) and Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e14\u003c/span\u003ea), 14b), 14c) and Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e15\u003c/span\u003ea), 15b), 15c) of the two target proteins. Tables\u0026nbsp;3, 4, 5 and 6 summarize \u0026ldquo;the root mean square deviation (RMSD)\u0026rdquo; and distinct types of binds between Proteins and Ligands i.e specific atoms, and group epitopes, as well as the precise itinerary and place of docking interactions of the Ligand and Proteins distinctly. The \u0026ldquo;low binding affinity of the molecule\u0026rdquo; signifies that it is an \u0026ldquo;effective anti-hypercoagulant and covalently binds\u0026rdquo; to Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 proteins over an extended time [\u003cspan class=\"CitationRef\"\u003e22\u003c/span\u003e]. In the docking studies of the Imatinib with Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2), the observation noted that hydrogen atoms established the highest number of interactions with the target. The atom H46 makes a hydrogen (conventional) bond with 1AB2 (C: SER368:OG). The atom N22 makes a hydrogen (conventional) bond with 1AB2 (B: ASP295:OD2) and the atom H42 forms two hydrogen (conventional) bonds with 1AB2 (C: GLU513:OE1) and 1AB2 (C: GLU513:OE2) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). These hydrogen bonds are crucial for the stabilization of the ligand-receptor complex, involving interactions between hydrogen atoms and electronegative atoms of the receptor. The (C10-C15 ring) forms two electrostatic (Pi-Anion) bonds these involve interactions between the electron-rich pi-system of the ligand's aromatic rings and anions on the receptor. with the 1AB2(B: ASP295:OD1) and 1AB2(C:GLU513:OE2), the atom (C2-C7 ring) makes one hydrophobic (Pi-Sigma) bond Pi-sigma interactions involve the interaction between the pi-electron cloud of the ligand and the sigma electron cloud of the receptor, contributing to hydrophobic stabilization with 1AB2(B:LEU303:CD1). The (C17-C22 ring) makes one hydrophobic (Pi-Pi Stacked) with 1AB2(C:HIS314) this interaction involves the stacking of aromatic rings, contributing to the stability of the ligand-receptor complex and the (C17-C22 ring) forms a hydrophobic (Pi-Alkyl) bond pi-alkyl interactions involve the interaction between the pi-electron cloud of the ligand and alkyl groups on the receptor, promoting complex stability with 1AB2(C:PRO315) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) in pose\u0026ndash;1. The atom H46 makes a hydrogen (conventional) bond with 1AB2 (C:SER368:OG) and the H42 atom makes a hydrogen (conventional) bond with 1AB2 (C:GLU513:OE2) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The C35 atom made a carbon-hydrogen bond with 1AB2 (B:THR325:OG1) and the C37 atom made a carbon-hydrogen bond with 1AB2 (B:THR325:OG1) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The (C10-C15 ring) makes a Pi-Anion (electrostatic) bond with the 1AB2 (B:ASP295:OD1) and the (C12-C17 ring) makes a Pi-Anion (electrostatic) bond with the 1AB2 (B:ASP295:OD2). The (C17-C22 ring) makes one hydrophobic (Pi-Pi Stacked) with 1AB2(C:HIS314) and the (C10-C15 ring) forms a hydrophobic (Pi-Pi T-shaped) bond this T-shaped pi-pi interactions are a specific type of aromatic interaction that enhances the stability of the ligand-receptor complex with 1AB2 (C:HIS509) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) in pose-2. The interactions between these components play a \u0026ldquo;pivotal role in determining the binding affinity and specificity\u0026rdquo; of Imatinib to the Tyrosine Kinase Sh2 Domain. Understanding these interactions at the molecular level provides valuable insights for drug design and rational modification of ligands to enhance their effectiveness in targeting specific proteins involved in diseases These molecular insights help in the development of novel drugs with enhanced specificity, potency, and reduced side effects, ultimately advancing the field of pharmacology and drug discovery. In the docking studies of the Imatinib with the target (PDB ID: 7N9G), it was identified that the nitrogen N28 atom has made a hydrogen (conventional) bond with 7N9G (B:MET337:HN). The atom H42 makes a \u0026ldquo;hydrogen (conventional) bond\" with 7N9G (B:ASP344:OD2), the atom C32 makes a hydrogen (conventional) bond with 7N9G (A:TYR276:OH) and the atom C23 makes a hydrogen (conventional) bond with 7N9G (B: MET337: O) of the target (PDB ID: 7N9G). These hydrogen bonds are crucial for the stabilization of the ligand-receptor complex, involving interactions between hydrogen atoms and electronegative atoms of the receptor. The (C10-C15 ring) forms an electrostatic (Pi-Anion) bond with the 7N9G (B:ASP344:OD2), these involve interactions between the electron-rich pi-system of the ligand's aromatic rings and anions on the receptor. The (C11-N22 ring) makes one hydrophobic (Pi-Sigma) bond with 7N9G (B:LEU267:CB), Pi-sigma interactions involve the interaction between the pi-electron cloud of the ligand and the sigma electron cloud of the receptor, contributing to hydrophobic stabilization. The (C2-C7 ring) makes one hydrophobic forms a hydrophobic (Pi-Pi T-shaped) bond with 7N9G (A:TYR276) this T-shaped pi-pi interaction is a specific type of aromatic interaction that enhances the stability of the ligand-receptor complex. (Pi-Pi Stacked) with 1AB2(C:HIS314) this interaction involves the stacking of aromatic rings, contributing to the stability of the ligand-receptor complex. The (C17-C22 ring) forms two hydrophobic (Pi-Alkyl) bonds with 7N9G (B:LEU267) and 7N9G (B:VAL275) of the target (PDB ID: 7N9G) in pose-1, pi-alkyl interactions involve the interaction between the pi-electron cloud of the ligand and alkyl groups on the receptor, promoting complex stability. The atom N28 formed a hydrogen (conventional) bond with 7N9G (B:MET337:HN) and the atom H42 formed a hydrogen (conventional) bond with 7N9G (B:ASP344:OD2) of the target (PDB ID:7N9G), these bonds play a significant role in maintaining the specific shape and structure of biological molecules. In ligand-protein interactions, they contribute to the precise binding of ligands to their target protein, ensuring the formation of stable complexes necessary for biological functions. The atom C23 makes a carbon-hydrogen bond with 7N9G (B: MET337: O) of the target (PDB ID:7N9G), the carbon-hydrogen bond is significant in hydrophobic interactions, where nonpolar ligand or protein groups avoid water molecules by associating with each other. This interaction is vital in stabilizing the hydrophobic core of proteins and the nonpolar regions of small molecules. The (C2-C7 ring) forms an Electrostatic (Pi-Cation) bond with 7N9G (A:LYS266:NZ), Pi-Cation interaction is crucial in molecular recognition processes. In ligand-protein interactions, it contributes to the stabilization of ligands binding to aromatic residues in the protein, enhancing the affinity and specificity of the complex. The (C10-C15 ring) forms an Electrostatic (Pi-Anion) bond with 7N9G (B:ASP344:OD2) of the target (PDB ID:7N9G), Pi-Anion interaction is essential for recognizing and binding ligands containing negatively charged groups. They provide additional stability to complexes, especially when the ligand or protein contains aromatic systems and charged moieties. The (C11-N22 ring) forms a hydrophobic (Pi-Sigma) bond with the 7N9G (B: LEU267:CB), Pi-Sigma interactions drive the association of nonpolar groups, such as aromatic rings, contributing to the stability of protein-ligand complexes. They are vital for burying hydrophobic portions of the ligand and protein away from the surrounding aqueous environment. The (C23-C28 ring) formed three Hydrophobic (Alkyl) bonds with 7N9G (B:LEU267), 7N9G (B:VAL275) and 7N9G (B:ALA288) of the target (PDB ID:7N9G) in pose-2, hydrophobic (Alkyl) interactions are essential for maintaining the structural integrity of proteins. In ligand binding, they help in the proper orientation and stabilization of Imatinib, especially when the ligand has hydrophobic moieties that can interact with nonpolar regions of the target (PDB ID:7N9G).\u003c/p\u003e\n\u003cp\u003eThese bonds are tabulated in Tables\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e, 3, 4 and 5, respectively. The hydrogen bonding interactions found with active receptors are documented in Tables\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e, 3, 4 and 5. After binding to Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 proteins, ABL activation is strongly related to cancer cell survival and proliferation and is overexpressed in a variety of tumours. By attaching to the ATP pocket in the BCR-ABL protein's active site, imatinib prevents the target protein from being phosphorylated downstream. Effective catalytic activity in ABL was revealed to depend on this SH2 domain binding to the N-lobe. The Imatinib docking study supports establishing the precise region of bonding interactions with the Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1 proteins as well as the new mode of action of the Imatinib with cancerous cells. Through the careful alteration of the regulatory and reciprocating residues of the designated cancer agent, these results will aid in the eradication of undesirable effects, the design of quicker modes of action, and the production of more effective anti-cancer treatments.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec11\" class=\"Section2\"\u003e\n\u003ch2\u003e4.7 Functional Group Analysis of Imatinib\u003c/h2\u003e\n\u003cdiv id=\"Sec12\" class=\"Section3\"\u003e\n\u003ch2\u003e4.7.1 C\u0026thinsp;=\u0026thinsp;N group\u003c/h2\u003e\n\u003cp\u003eImatinib's structure and mode of action are significantly influenced by the functional group C\u0026thinsp;=\u0026thinsp;N. The drug's structure includes the C\u0026thinsp;=\u0026thinsp;N functional group, which enables it to bind selectively with the target enzyme, in this case, a mutant version of \u0026ldquo;the Abl tyrosine kinase enzyme\u0026rdquo; in the case of imatinib. The C\u0026thinsp;=\u0026thinsp;N group interacts with amino acid residues in the enzyme's active site through hydrogen bonding and \"other interactions,\" which reduces the enzyme's activity.\u003c/p\u003e\n\u003cp\u003eThe C\u0026thinsp;=\u0026thinsp;N group makes it easier for imatinib to attach to the target enzyme specifically. Because it lessens the possibility of unwanted interactions with other proteins or enzymes in the body, this specificity is essential in the treatment of cancer. Imatinib efficiently slows down the advancement and division of cancerous cells by reducing the action of the mutant tyrosine kinase enzyme linked to CML and GISTs, resulting in disease remission and better patient outcomes. Imatinib's success in targeting cancer cells with the C\u0026thinsp;=\u0026thinsp;N functional group has established the trajectory for the advancement of other targeted therapies.\u003c/p\u003e\n\u003cp\u003eThe N22 atom makes a hydrogen (conventional) bond with 1AB2 (B:ASP295:OD2) of Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2) and Nitrogen atom N28 makes a hydrogen (conventional) bond with 7N9G (B:MET337:HN) of Tyrosine-Protein Kinase ABL1 (PDB ID: 7N9G). The atom C32 makes a hydrogen (conventional) bond with 7N9G (A:TYR276:OH) and atom C23 makes a hydrogen (conventional) bond with 7N9G (B:MET337:O). It has served as a model for designing drugs that specifically target the molecular drivers of various diseases, leading to more effective and less toxic treatments. The C\u0026thinsp;=\u0026thinsp;N functional group in Imatinib is a key structural element that contributes to the drug's specificity and effectiveness in targeting cancer cells by inhibiting the activity of specific tyrosine kinase enzymes. Its significance lies in its role in the success of Imatinib as a targeted therapy for certain types of cancer and its impact on drug development strategies.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec13\" class=\"Section3\"\u003e\n\u003ch2\u003e4.7.2 N-H group\u003c/h2\u003e\n\u003cp\u003eImatinib, a tyrosine kinase inhibitor used to treat many leukaemias, contains an N-H functional group that is important for the drug's mode of action and selectivity. Why is the N-H functional group in Imatinib important? Imatinib's N-H group can generate hydrogen bonds with certain amino acid residues in target kinase enzymes including Abl and c-Kit. The atom H46 C23 makes a hydrogen (conventional) bond with 1AB2 (C: SER368:OG), and atom H42 C23 makes two hydrogen (conventional) bonds with 1AB2 (C:GLU513:OE1) and (C:GLU513:OE2) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The atom H42 makes a hydrogen (conventional) bond with 7N9G (B:ASP344:OD2) of \u0026ldquo;the target Tyrosine-Protein Kinase ABL1\u0026rdquo; (PDB ID: 7N9G).\u003c/p\u003e\n\u003cp\u003eBy increasing the drug's propensity for attaching to its target, this interaction stimulates a potent and focused interaction. The N-H functional group, like the C\u0026thinsp;=\u0026thinsp;N functional group, adds to the drug's enzyme selectivity. Imatinib makes sure that it largely inhibits the activity of the mutant kinase enzymes linked to cancer while protecting other enzymes in the body by establishing hydrogen bonds with certain amino acid residues in the enzyme's active region.\u003c/p\u003e\n\u003cp\u003eImatinib's therapeutic impact depends on its capacity to suppress the activity of tyrosine kinase enzymes, particularly those with mutations that promote the proliferation of cancer cells. The N-H group takes part in the molecular interactions that result in kinase inhibition, which inhibits the growth of cancer cells and encourages tumour regression.\u003c/p\u003e\n\u003cp\u003eThe N-H functional group's specificity helps to limit off-target effects, which lowers the risk of negative responses or medication toxicity. The development of imatinib as a targeted therapy for gastrointestinal stromal tumours (GISTs) and chronic myeloid leukaemia (CML) has transformed cancer care. It has proven that it is possible to create medications that directly target the molecular causes of illnesses, resulting in more efficient and safe therapies.\u003c/p\u003e\n\u003cp\u003eImatinib's N-H functional group, which forms hydrogen bonds with important amino acid residues in target kinase enzymes, is essential to the drug's mode of action and selectivity. This interaction makes the medicine more effective at binding to mutant kinases and inhibiting their activity, giving it a very effective and tailored treatment for a number of malignancies.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec14\" class=\"Section3\"\u003e\n\u003ch2\u003e4.7.3 Benzene ring\u003c/h2\u003e\n\u003cp\u003eImatinib has a benzene ring, which is important for the drug's structure, function, and therapeutic efficacy for a number of reasons. The drug's structure, namely the benzene ring, has a role in how well it interacts with particular target proteins, notably tyrosine kinase enzymes. Imatinib is made to stop the activity of mutant versions of the c-Kit receptor tyrosine kinase and Abl kinase, both of which are important in the development and proliferation of cancer cells. The benzene ring plays a role in these proteins' molecular recognition and binding.\u003c/p\u003e\n\u003cp\u003eIt is well known that benzene rings are hydrophobic. Imatinib's hydrophobic interactions with the benzene ring are essential for securing the medication inside the hydrophobic pockets of the target kinase enzymes. The (C10-C15 ring) forms two electrostatic (Pi-Anion) bonds with 1AB2 (B:ASP295:OD1) and (C:GLU513:OE2). The (C10-C15 ring) forms one hydrophobic (Pi-Sigma) bond with 1AB2 (B:LEU303:CD1), the (C17-C22 ring) makes one (hydrophobic) Stacked Pi-Pi bond with 1AB2 (C:HIS314) and the (C17-C22 ring) makes a Pi-Alkyl (hydrophobic) bond with 1AB2 (C:PRO315) of the target Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2). The (C10-C15 ring) makes a (electrostatic) Pi-Anion bond with 7N9G (B:ASP344:OD2). The (C11-N22 ring) forms one hydrophobic (Pi-Sigma) bond with 7N9G (B:LEU267:CB), the (C2-C7 ring) makes a (hydrophobic) Pi-Pi T-shaped bond with 7N9G (A:TYR276), the (C23-C28 ring) forms three Alkyl (hydrophobic) bonds with 7N9G (B:LEU267), (B:VAL275), and (B:ALA288) of the \u0026ldquo;target Tyrosine-Protein Kinase ABL1\u0026rdquo; (PDB ID: 7N9G).\u003c/p\u003e\n\u003cp\u003eThis increases the drug's binding affinity and specificity for its target, resulting in the drug-protein complex being stabilised. The presence of the benzene ring helps to the specificity of the medication. It aids in ensuring that Imatinib preferentially interacts with the mutant kinase enzymes that drive cancer cell development, while minimising interactions with other proteins or enzymes in the body. This selectivity is critical for minimising side effects and unsettling responses.\u003c/p\u003e\n\u003cp\u003eThe capacity of imatinib to suppress the activity of tyrosine kinase enzymes, aided in part by the benzene ring, is critical to its therapeutic impact. Imatinib inhibits cancer cell growth by disrupting the signalling pathways mediated by these kinases, resulting in disease remission. Imatinib's benzene ring is important for molecular recognition, hydrophobic interactions, selectivity, and kinase inhibition. It helps the medicine target and block mutant kinase enzymes linked to particular malignancies, making it a highly effective and revolutionary treatment.\u003c/p\u003e\n\u003c/div\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec15\" class=\"Section2\"\u003e\n\u003ch2\u003e4.8 Molecular Docking Analysis of Thalidomide\u003c/h2\u003e\n\u003cp\u003eThe present investigation involved the utilization of molecular docking with the Cereblon Isoform 4 protein[\u003cspan class=\"CitationRef\"\u003e38\u003c/span\u003e]. The structure database of the (PDB ID: 4V2Y) (target protein) was \u0026ldquo;acquired from the protein data bank\u0026rdquo; (RCSB)[\u003cspan class=\"CitationRef\"\u003e39\u003c/span\u003e]. The quality of the proteins is determined by comparing them to hydrogen bonds and Ramachandran plots, as illustrated in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e15\u003c/span\u003ea, \u003cspan class=\"InternalRef\"\u003e15\u003c/span\u003eb these plots demonstrate that all residues are accessible within the authorized range. Imatinib molecular docking investigations were carried out with the 4V2Y target protein using the program \u0026ldquo;AutoDock 1.5.6 and BIOVIA from Discovery Studios\u0026rdquo;[\u003cspan class=\"CitationRef\"\u003e40\u003c/span\u003e]. The quality of the proteins is determined by comparing them to hydrogen bonds and Ramachandran plots, as illustrated in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e16\u003c/span\u003ea, \u003cspan class=\"InternalRef\"\u003e16\u003c/span\u003eb for the two proteins. Ligand-target interaction was found in two separate postures for the protein, with affinities of binding \u0026minus;\u0026thinsp;6.3 and \u0026minus;\u0026thinsp;6.2 kcal-mole\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e and binding -for the protein, as observed in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e17\u003c/span\u003ea), 17b), 17c), Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e18\u003c/span\u003ea), 18b), 18c) of the target protein. Tables\u0026nbsp;7 and 8 summarize \u0026ldquo;the root mean square deviation (RMSD)\u0026rdquo; and distinct types of binds between Protein and Ligand i.e specific atoms, and group epitopes, as well as the precise itinerary and place of docking interactions of the Ligand and Proteins distinctly. The \u0026ldquo;low binding affinity of the molecule\u0026rdquo; signifies that it is an \u0026ldquo;effective anti-hypercoagulant and covalently binds\u0026rdquo; to Cereblon Isoform 4 protein over an extended time[\u003cspan class=\"CitationRef\"\u003e41\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eIn the docking studies of the Thalidomide with Cereblon Isoform 4 protein (PDB ID: 4V2Y), the observation noted that oxygen atoms established the highest number of interactions with the target. The atom O11 makes a hydrogen (conventional) bond with 4V2Y (C:ARG117:HE). The atom O19 makes a hydrogen (conventional) bond with 4V2Y (C:ARG25:HH11) and the atom O18 forms two hydrogen (conventional) bonds with 4V2Y (A:ARG57:HH22) and 4V2Y (C:GLN26:HE22) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y). The atom H24 makes a hydrogen (conventional) bond with 4V2Y (A:GLU45:OE2) These hydrogen bonds are crucial for the stabilization of the ligand-receptor complex, involving interactions between hydrogen atoms and electronegative atoms of the receptor. The (C4-C9 ring) forms an electrostatic (Pi-Anion) bond these involve interactions between the electron-rich pi-system of the ligand's aromatic rings and anions on the receptor with the 4V2Y(C:ASP116:OD2) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y) in pose\u0026ndash;1. The atom O19 makes a hydrogen (conventional) bond with 4V2Y (C:ARG25:HH11) and the O18 atom makes a hydrogen (conventional) bond with 4V2Y (C:GLN26:HE22) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y). The O10 atom makes a hydrogen (conventional) bond with 4V2Y (B:THR325:OG1), the H24 atom made a hydrogen (conventional) bond with 4V2Y (B:GLY42:O) and The O11 atom makes a hydrogen (conventional) bond with 4V2Y (C:ARG25:CD) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y). The (C4-C9 ring) makes a Pi-Anion (electrostatic) bond with the 4V2Y (C:ASP116:OD2) of the target Cereblon Isoform 4 protein (PDB ID: 4V2Y) in pose-2. These bonds are tabulated in Tables\u0026nbsp;7 and 8, respectively.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec16\" class=\"Section2\"\u003e\n\u003ch2\u003e4.9 Functional Group Analysis of Thalidomide\u003c/h2\u003e\n\u003cp\u003eThe molecular structure of thalidomide consists of a phthalimide ring, which serves as its core structure. The functional groups present in thalidomide include.\u003c/p\u003e\n\u003cdiv id=\"Sec17\" class=\"Section3\"\u003e\n\u003ch2\u003e4.9.1 Phthalimide Ring\u003c/h2\u003e\n\u003cp\u003eThe central core of thalidomide's structure is composed of two benzene rings linked by an imide group, specifically C\u003csub\u003e6\u003c/sub\u003eH\u003csub\u003e4\u003c/sub\u003e(CO)\u003csub\u003e2\u003c/sub\u003eNH. The imide functional group consists of a carbonyl group (C\u0026thinsp;=\u0026thinsp;O) that is bonded to two nitrogen atoms. The presence of the phthalimide ring in thalidomide is of significant importance in understanding its mechanism of action, specifically in relation to its immunomodulatory and anti-inflammatory effects. The mechanism of action of Thalidomide is intricate and encompasses multiple pathways. Although the precise mechanisms are not yet comprehensively understood, it is widely believed that the phthalimide ring plays a crucial role in facilitating certain effects of thalidomide. The following are several key aspects regarding the significance of the phthalimide ring.\u003c/p\u003e\n\u003cp\u003eThe inhibition of tumour necrosis factor-alpha (TNF-\u0026alpha;), a pro-inflammatory cytokine involved in multiple inflammatory processes, is a well-documented effect of TNF-Alpha Inhibition, Thalidomide, and its derivatives. The presence of the phthalimide ring is considered to be essential for this particular activity. Thalidomide has been observed to demonstrate anti-inflammatory effects by modulating TNF-\u0026alpha; levels. Consequently, it has been utilised in the treatment of specific autoimmune diseases where TNF-\u0026alpha; is implicated[\u003cspan class=\"CitationRef\"\u003e14\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eImmunomodulation\u003c/em\u003e, The presence of the phthalimide ring in thalidomide is responsible for its immunomodulatory effects. Research has demonstrated that Thalidomide has an impact on the production of several cytokines, such as interleukin-2 (IL-2) and interferon-gamma (IFN-\u0026gamma;). The immunomodulatory properties exhibited by thalidomide and its analogues have resulted in their utilisation for the treatment of various medical conditions, including multiple myeloma and leprosy.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eAngiogenesis Inhibition\u003c/em\u003e, Thalidomide has anti-angiogenic characteristics, which enable it to impede the development of fresh blood vessels. The use of this characteristic has been harnessed in the management of some types of malignancies, where the suppression of angiogenesis may effectively restrict the proliferation of tumours. Thalidomide's anti-angiogenic effect is linked to the presence of the phthalimide ring. Central Nervous System Effects: Thalidomide has the capability to pass across the blood-brain barrier, and the presence of the phthalimide ring in its structure may play a role in facilitating this capacity. This feature is applicable in situations when there is a desire or requirement to evaluate the impact on the central nervous system (CNS).\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec18\" class=\"Section3\"\u003e\n\u003ch2\u003e4.9.2 Aromatic Rings\u003c/h2\u003e\n\u003cp\u003eTwo aromatic rings, each having six carbon atoms and alternating single and double bonds, make up thalidomide. The phthalimide structure has these benzene rings. Some of thalidomide's pharmacological effects and mechanisms of action, such its capacity to bind to specific biological targets, are a result of its structural aromatic rings. There are several routes involved in thalidomide's complicated mechanism of action. The importance of thalidomide's aromatic rings is discussed here.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eBinding to Biological Targets\u003c/em\u003e, A planar structure provided by thalidomide's aromatic rings allows it to engage with certain biological targets. Cereblon (CRBN) is one of the proteins that thalidomide and its analogues bind to. Many of thalidomide's actions, including its immunomodulatory capabilities, are believed to be dependent on its interaction with CRBN.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eCRBN-Mediated Degradation of Proteins\u003c/em\u003e, The interaction between thalidomide and cereblon is associated with the ubiquitin-proteasome system. The CRBN protein, when coupled to thalidomide, selectively targets certain proteins for ubiquitination, which leads to their eventual destruction by the proteasome. This process has ramifications for the modulation of immune responses and the management of certain illnesses.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eImmunomodulation\u003c/em\u003e, the presence of aromatic rings in thalidomide enhances its immunomodulatory effects by affecting its interaction with proteins that play a role in immunological function. Thalidomide has been used to address medical disorders marked by heightened immune response, such as multiple myeloma and leprosy.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eAnti-Inflammatory Effects\u003c/em\u003e, The anti-inflammatory actions of thalidomide are attributed to its interaction with proteins implicated in inflammation, maybe mediated by the aromatic rings. This is important in the management of autoimmune disorders and inflammatory illnesses.\u003c/p\u003e\n\u003cp\u003eThalidomide's ability to inhibit angiogenesis may be attributed to the presence of aromatic rings. Thalidomide hinders angiogenesis, a process crucial for the development of new blood vessels, hence effectively restraining the proliferation of certain cancers [\u003cspan class=\"CitationRef\"\u003e42\u003c/span\u003e].\u003c/p\u003e\n\u003cp\u003eIt is important to acknowledge that the precise interactions and binding sites of thalidomide with its targets are subjects of current research, and the exact mechanisms may differ based on the particular biological context. These components correspond to the benzene rings present in the phthalimide structure. The comprehension of this concept has resulted in the advancement of thalidomide derivatives that offer improved therapeutic advantages and minimised adverse effects. The presence of aromatic rings plays a crucial role in the pharmacological properties of thalidomide, as they are intricately involved in the intricate interactions between thalidomide and different cellular components.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec19\" class=\"Section3\"\u003e\n\u003ch2\u003e4.9.3 Carbonyl Group\u003c/h2\u003e\n\u003cp\u003eThalidomide is composed of a carbonyl group (C\u0026thinsp;=\u0026thinsp;O) located within the phthalimide ring. This particular functional group holds significant importance due to its pharmacological activity. The presence of the carbonyl group within the structure of thalidomide is of considerable importance in relation to its pharmacological properties, as it serves as a critical component in the drug's mechanism of action. The mechanism of action of Thalidomide involves its interaction with specific proteins, modulation of immune responses, and impact on various cellular processes. The following are key aspects highlighting the significance of the carbonyl group in thalidomide.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eBinding to Biological Targets\u003c/em\u003e, The carbonyl group, which constitutes a carbonyl (C\u0026thinsp;=\u0026thinsp;O) functional group within the phthalimide ring, plays a crucial role in the drug's capacity to engage with specific biological targets. Thalidomide has been observed to exhibit binding affinity towards cereblon (CRBN), a protein that is involved in maintaining protein homeostasis and regulating cellular function.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eCereblon-Mediated Activities\u003c/em\u003e, the carbonyl group, which constitutes a carbonyl (C\u0026thinsp;=\u0026thinsp;O) functional group within the phthalimide ring, plays a crucial role in the drug's capacity to engage with specific biological targets. Thalidomide has been observed to exhibit binding affinity towards cereblon (CRBN), a protein that is involved in maintaining protein homeostasis and regulating cellular function.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eImmunomodulatory Effects\u003c/em\u003e, The immunomodulatory features of thalidomide are attributed to its interaction with cereblon and the subsequent impact it has on the body. The medicine has been used in the management of illnesses marked by aberrant immune responses, such as multiple myeloma and leprosy.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eAnti-Inflammatory Actions\u003c/em\u003e, Thalidomide's anti-inflammatory actions are attributed to the involvement of the carbonyl group and the phthalimide ring. Thalidomide may decrease the inflammatory response seen in autoimmune disorders and associated illnesses by regulating the activity of certain proteins involved in inflammation.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eAnti-Angiogenic Properties\u003c/em\u003e, the carbonyl group also affects Thalidomide's capacity to hinder angiogenesis, which is the process of forming new blood vessels. This characteristic is significant in the management of certain malignancies, since blocking angiogenesis may effectively regulate the development of tumours. The carbonyl moiety, in conjunction with other structural components, contributes to the drug's overall mode of action.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec20\" class=\"Section3\"\u003e\n\u003ch2\u003e4.9.4 Amine Group\u003c/h2\u003e\n\u003cp\u003eThe phthalimide structure contains an amine group (NH). Nitrogen's inclusion in this group enhances the collective chemical characteristics of thalidomide.\u003c/p\u003e\n\u003cp\u003eThe presence of the amine group in thalidomide's structure is also significant in determining its pharmacological characteristics and mode of action, notably in its interactions with biological targets. The mechanism of action of Thalidomide is complex and involves the manipulation of several cellular processes. The amine group in thalidomide has many important implications.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eProtein Binding and Interactions\u003c/em\u003e, the presence of the amine group in thalidomide facilitates its capacity to establish connections with certain proteins. Thalidomide has the ability to attach itself to cereblon (CRBN), a protein that plays a role in cellular activities and maintaining protein balance. The amine group, in conjunction with other structural components, is likely implicated in these binding interactions.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eCereblon-Mediated Pathways\u003c/em\u003e, The interaction between thalidomide and CRBN is linked to the regulation of the ubiquitin-proteasome system. The amine group likely facilitates the interaction between thalidomide and CRBN, resulting in subsequent impacts on the breakdown of certain proteins by ubiquitination.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eImmunomodulatory Effects\u003c/em\u003e, The immunomodulatory effects of thalidomide are attributed to its interaction with CRBN and its influence on the ubiquitin-proteasome system. The medicine has been used in the management of disorders characterised by dysregulated immune responses, such as multiple myeloma and leprosy.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eAnti-Inflammatory Actions\u003c/em\u003e, thalidomide's anti-inflammatory properties are attributed to the involvement of the amine group, along with other structural aspects. Thalidomide regulates the function of certain proteins linked to inflammation, resulting in a decrease in the inflammatory reaction seen in specific autoimmune disorders.\u003c/p\u003e\n\u003cp\u003e\u003cem\u003eAngiogenesis Inhibition\u003c/em\u003e, The amine group may also play a role in Thalidomide's capacity to suppress angiogenesis, which is the process of forming new blood vessels. Angiogenesis inhibition is significant in the management of some types of malignancies since it aids in regulating tumour development.\u003c/p\u003e\n\u003cp\u003eIt is crucial to take into account the comprehensive molecular structure of thalidomide and the various functional groups, such as the amine group, that play a role in its pharmacological effects. Furthermore, the stereochemistry of thalidomide plays a crucial role in determining its specific activities. The (R)-enantiomer is known to exhibit immunomodulatory effects, whereas the (S)-enantiomer has been found to be associated with teratogenic effects. The comprehension of this concept has resulted in the advancement of thalidomide derivatives that offer improved therapeutic advantages and minimised adverse effects.\u003c/p\u003e\n\u003c/div\u003e\n\u003c/div\u003e"},{"header":"5. Conclusions","content":"\u003cp\u003eSignificant peaks in Imatinib's and Thalidomide\u0026rsquo;s infrared spectra were observed when the study was being developed. The identified bands were ascribed to the various functioning classes that make up Imatinib and Thalidomide using the standard techniques for infrared spectral analysis. It has been documented how Imatinib and Thalidomide functional groups interact with respective target proteins. Additionally, Imatinib's and Thalidomide\u0026rsquo;s UV-Vis spectra were examined, and the energy intervals related to the peaks were identified and compiled.\u003c/p\u003e \u003cp\u003eImatinib's and Thalidomide\u0026rsquo;s molecular docking investigations were carried out using the target proteins Tyrosine Kinase Sh2 Domain, Tyrosine-Protein Kinase ABL1 and Cereblon Isoform 4 protein and the programs AutoDock 1.5.6 and BIOVIA. The numerous kinds of bindings between specific atoms, protein epitope groups, and the ligand were tabulated, and it was shown that ligand-protein Pose-1 and Pose-2 of Tyrosine Kinase Sh2 Domain, Tyrosine-Protein Kinase ABL1 and Cereblon Isoform 4 protein binding interactions had binding affinity values of -8.2 and \u0026minus;\u0026thinsp;8.2 kcal-mole\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, binding \u0026minus;\u0026thinsp;10.1 and \u0026minus;\u0026thinsp;11 kcal-mole\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e and \u0026minus;\u0026thinsp;6.3 and \u0026minus;\u0026thinsp;6.2 kcal-mole\u003csup\u003e\u0026minus;\u0026thinsp;1\u003c/sup\u003e, respectively.\u003c/p\u003e \u003cp\u003eImatinib's and Thalidomide molecular docking analysis helps to pinpoint the specific site of binding with Tyrosine Kinase Sh2 Domain, Tyrosine-Protein Kinase ABL1 and Cereblon Isoform 4 protein and the target proteins unusual way that Imatinib and Thalidomide works with malignant cells. Precision modification of regulatory and reciprocating residues within designated cancer agents represents a cutting-edge strategy in the quest for more effective cancer therapies. By systematically addressing undesirable effects and optimizing therapeutic actions, this approach holds the potential to transform the landscape of cancer treatment. As researchers delve deeper into the intricacies of cancer biology and drug interactions, the promise of precision modification brings us closer to a future where anti-cancer therapies are not only more potent but also more tailored to individual patient needs.\u003c/p\u003e"},{"header":"Declarations","content":"\u003ch2\u003eFunding\u003c/h2\u003e\n\u003cp\u003eNone\u003c/p\u003e \u003ch2\u003eConflicts of interests\u003c/h2\u003e \u003cp\u003eNone.\u003c/p\u003e\u003ch2\u003eAuthor Contribution\u003c/h2\u003e\u003cp\u003eP. Venkata Ramana : Conceptualization, Methodology, Investigation, Validation, Software, Formal analysis, Writing \u0026ndash; original draft, Writing \u0026ndash; review \u0026amp; editing, Visualization, Supervision, Project administration. Y. Rama Krishna: Software, Validation, Supervision, Project administration. K. Chandra Mouli: Validation, Supervision, Project administration, Resources.\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\n\u003cli\u003eH. Sung \u003cem\u003eet al.\u003c/em\u003e, \u0026ldquo;Global Cancer Statistics 2020: GLOBOCAN Estimates of Incidence and Mortality Worldwide for 36 Cancers in 185 Countries,\u0026rdquo; \u003cem\u003eCA. Cancer J. Clin.\u003c/em\u003e, vol. 71, no. 3, pp. 209\u0026ndash;249, May 2021, doi: 10.3322/CAAC.21660.\u003c/li\u003e\n\u003cli\u003eR. J. Theobald, \u0026ldquo;Thalidomide,\u0026rdquo; \u003cem\u003exPharm Compr. Pharmacol. 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D. Hartmann, I. Boichenko, M. Coles, F. Zanini, A. N. Lupas, and B. Hernandez Alvarez, \u0026ldquo;Thalidomide mimics uridine binding to an aromatic cage in cereblon,\u0026rdquo; \u003cem\u003eJ. Struct. Biol.\u003c/em\u003e, vol. 188, no. 3, pp. 225\u0026ndash;232, Dec. 2014, doi: 10.1016/J.JSB.2014.10.010.\u003c/li\u003e\n\u003cli\u003eO. Trott and A. J. Olson, \u0026ldquo;AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading,\u0026rdquo; \u003cem\u003eJ. Comput. Chem.\u003c/em\u003e, vol. 31, no. 2, p. NA-NA, 2010, doi: 10.1002/JCC.21334.\u003c/li\u003e\n\u003cli\u003eK. Venkata Prasad, S. Muthu, and C. Santhamma, \u0026ldquo;Spectroscopic (FT-IR, FT-Raman, UV\u0026ndash;Visible) and quantum chemical studies of 4-Chloro-3-iodobenzophenone,\u0026rdquo; \u003cem\u003eJ. Mol. Struct.\u003c/em\u003e, vol. 1128, pp. 685\u0026ndash;693, 2017, doi: 10.1016/j.molstruc.2016.09.037.\u003c/li\u003e\n\u003cli\u003eK. C. Anderson, \u0026ldquo;Lenalidomide and thalidomide: mechanisms of action--similarities and differences,\u0026rdquo; \u003cem\u003eSemin. Hematol.\u003c/em\u003e, vol. 42, no. 4 Suppl 4, Oct. 2005, doi: 10.1053/J.SEMINHEMATOL.2005.10.001.\u003c/li\u003e\n\u003c/ol\u003e"},{"header":"Tables","content":"\u003cp\u003e\u003cstrong\u003eTable 1\u003c/strong\u003e: Frequency, corresponding absorption, transmission (%), and functional group assignment of Imatinib\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e\u003cstrong\u003eS.No\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e\u003cstrong\u003eWavenumber (cm\u003csup\u003e-1\u003c/sup\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e\u003cstrong\u003eAbsorption\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e\u003cstrong\u003eTransmission (%)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u003cstrong\u003eFunctional group\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e3340\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0402\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e91.16\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e3321\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0396\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e91.29\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e3315\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0396\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e91.29\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e3303\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0393\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e91.35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CH3ss\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e2920\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0453\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e90.1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CHmeln\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e2851\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0395\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e91.31\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CHmeln\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1655\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0683\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e85.45\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;C=O\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1595\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0565\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e87.81\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;C=C\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1574\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0604\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e87.02\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;C=C\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e10\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1558\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0626\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e86.58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC, \u0026beta;HCH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e11\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1535\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0591\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e87.28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC, \u0026beta;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1491\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0478\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e89.58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e3\u003c/sub\u003eib, \u0026beta;CH\u003csub\u003e3\u003c/sub\u003eir\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e13\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1481\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0662\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e85.87\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e3\u003c/sub\u003eob, \u0026beta;CH\u003csub\u003e3\u003c/sub\u003eor\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e14\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1466\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0664\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e85.83\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e2\u003c/sub\u003eRocking\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e15\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1440\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0544\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.23\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e16\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1424\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0643\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e86.24\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e2\u003c/sub\u003eTwisting\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e17\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1416\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0696\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e85.2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e2\u003c/sub\u003eScissoring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e18\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1388\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0531\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;NCH\u003csub\u003e2\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e19\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1374\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0433\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e90.52\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e2\u003c/sub\u003eRocking\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e20\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1361\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0452\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e90.12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;C=N\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e21\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1338\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0406\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e91.08\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;NCH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e22\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1316\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0537\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.37\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e23\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1308\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0547\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.17\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e24\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1283\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0664\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e85.83\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003eRing bending\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e25\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1270\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0561\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e87.89\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e2\u003c/sub\u003eTwisting\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1224\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.103\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e78.89\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e3\u003c/sub\u003eir\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e27\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1181\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0723\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e84.67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1166\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.1083\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e77.93\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e3\u003c/sub\u003eor\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e29\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1143\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.077\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e83.76\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC ring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e30\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1130\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0746\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e84.22\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC ring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e31\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1098\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0802\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e83.14\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003eRing bending\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e32\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1078\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0823\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e82.74\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e2\u003c/sub\u003eTwisting\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e33\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1050\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0845\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e82.32\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e3\u003c/sub\u003eir\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1037\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.1447\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e71.67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC ring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e1011\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.1041\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e78.69\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e3\u003c/sub\u003eor\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e36\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e981\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0942\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e80.51\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC ring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e37\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e945\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.052\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.72\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e38\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e922\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0552\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.07\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e39\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e916\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0542\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.27\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC ring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e40\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e891\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0462\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e89.91\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e883\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0493\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e89.27\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026upsilon;CC ring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e42\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e861\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0527\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003eRing trigonal d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e43\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e851\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0571\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e87.68\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e44\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e842\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0498\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e89.17\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026beta;CH\u003csub\u003e2\u003c/sub\u003eWagging\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e45\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e829\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0503\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e89.07\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e46\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e816\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0716\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e84.81\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e47\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e804\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0796\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e83.26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026tau; Ring trigonal d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e48\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e791\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0576\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e87.58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e49\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e781\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0514\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e88.84\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003eRing sym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e50\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e765\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0844\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e82.34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003eRing asym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e51\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e751\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0807\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e83.05\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003eRing torsion\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e52\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e712\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0736\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e84.42\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e53\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e695\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.076\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e83.95\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e54\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e666\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0686\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e85.39\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e55\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e656\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0768\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e83.8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e646\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0886\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e81.55\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e57\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e618\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0974\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e79.91\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e597\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0938\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e80.58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e558\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.0977\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e79.86\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026tau; Ring sym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e60\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e549\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.1366\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e73.02\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e61\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e522\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.1358\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e73.15\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026tau; Ring asym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e62\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e503\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.1048\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e78.56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026omega;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e63\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e481\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.1138\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e76.95\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026tau;NCNC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e471\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.106\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e78.35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026tau;CCCH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.159722222222221%\"\u003e\n \u003cp\u003e65\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.73611111111111%\"\u003e\n \u003cp\u003e458\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.972222222222221%\"\u003e\n \u003cp\u003e0.113\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.131944444444443%\"\u003e\n \u003cp\u003e77.1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25%\"\u003e\n \u003cp\u003e\u0026tau;CCNC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003e\u003cstrong\u003e\u0026ldquo;\u0026upsilon;\u003c/strong\u003e: Stretching, \u003cstrong\u003e\u0026beta;\u003c/strong\u003e: In-plane bending, \u003cstrong\u003e\u0026omega;\u003c/strong\u003e: Out-of-plane bending, \u003cstrong\u003e\u0026tau;\u003c/strong\u003e: Torsion, \u003cstrong\u003emeln:\u0026nbsp;\u003c/strong\u003eMethylene\u003cstrong\u003e, ss:\u0026nbsp;\u003c/strong\u003esymmetric stretching\u003cstrong\u003e, is\u003c/strong\u003e: in-plane stretching, \u003cstrong\u003eos\u003c/strong\u003e: out-of-plane stretching, \u003cstrong\u003eir\u003c/strong\u003e: in-plane rocking \u003cstrong\u003eor\u003c/strong\u003e: Out-plane rocking, \u003cstrong\u003eib\u003c/strong\u003e: in-plane bending, \u003cstrong\u003eob\u003c/strong\u003e: Out-of-plane bending \u003cstrong\u003ed\u003c/strong\u003e: deformation \u003cstrong\u003esym d\u003c/strong\u003e: Symmetric deformation,\u0026nbsp;\u003cstrong\u003easym d\u003c/strong\u003e: asymmetric deformation\u0026rdquo;.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable 2\u003c/strong\u003e: Frequency corresponding absorption, transmission and functional group assignment of Thalidomide.\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e\u003cstrong\u003eS.No\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e\u003cstrong\u003eWavenumber (cm\u003csup\u003e-1\u003c/sup\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e\u003cstrong\u003eAbsorption\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e\u003cstrong\u003eTransmission (%)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u003cstrong\u003eFunctional group\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3393\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0305\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e93.22\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;NH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3373\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0333\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.62\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3354\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0339\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.49\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CHmeln\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3346\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0341\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.45\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CHmeln\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3341\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0342\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.43\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3332\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0345\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.36\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3329\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0346\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3317\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0348\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3310\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0349\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e10\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3285\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0372\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.79\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e11\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3278\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0375\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.73\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3266\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0374\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.75\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e13\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3252\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0373\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.77\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e14\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3235\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0374\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.75\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e15\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3229\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0379\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e16\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3208\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0398\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.24\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e17\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3193\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0412\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e90.95\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e18\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e3097\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0386\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e19\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e2914\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.035\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e20\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e2902\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0332\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e21\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1772\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0432\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e90.53\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;C=O\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e22\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1732\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0924\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e80.84\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;C=O\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e23\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1708\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.182\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e65.77\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;C=O\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e24\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1695\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1852\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e65.28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;C=O\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e25\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1668\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0937\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e80.59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1611\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0404\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e27\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1471\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0557\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e87.96\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1434\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0422\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e90.74\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026beta;HCH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e29\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1410\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0444\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e90.28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026beta;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e30\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1385\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.159\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e69.34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CH2 Scissoring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e31\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1360\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1072\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e78.13\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e32\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1345\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0865\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e81.94\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CH2 Twisting\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e33\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1327\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1228\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e75.37\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1303\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0526\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e88.59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1296\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0481\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e89.52\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CH2 Rocking\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e36\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1283\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0317\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e92.96\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;NCH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e37\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1258\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1202\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e75.82\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CC ring\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e38\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1208\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1391\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e72.59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e39\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1198\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1383\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e72.73\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CH2 Twisting\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e40\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1176\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0785\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e83.46\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003eRing trigonal d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1166\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0785\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e83.46\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e42\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1141\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0694\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e85.23\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CH2 Wagging\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e43\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1113\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1518\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e70.5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026upsilon;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e44\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1092\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1325\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e73.71\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026beta;CH2 Rocking\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e45\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1071\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1154\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e76.67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026tau; Ring trigonal d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e46\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1032\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1021\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e79.05\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e47\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1019\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.133\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e73.62\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003eRing trigonal d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e48\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e1001\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0937\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e80.59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e49\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e990\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1135\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e77\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CH2Wagging\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e50\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e949\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0378\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e91.66\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e51\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e915\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0548\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e88.15\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CH\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e52\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e890\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0934\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e80.65\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026tau; Ring trigonal d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e53\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e874\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0673\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e85.64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;CCO\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e54\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e859\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0963\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e80.11\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003eRing sym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e55\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e803\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0702\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e85.07\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003eRing asym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e775\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0753\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e84.08\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003eRing torsion\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e57\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e756\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0811\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e82.97\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e728\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.2549\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e55.6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e699\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.071\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e84.92\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026tau; Ring sym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e60\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e667\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0789\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e83.39\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026beta;OCO\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e61\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e649\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0604\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e87.02\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CC\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e62\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e631\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0656\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e85.98\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e63\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e606\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1656\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e68.3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CCO\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e566\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1056\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e78.42\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026tau; Ring asym d\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e65\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e552\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0872\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e81.81\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CCO\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e66\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e532\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.2103\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e61.62\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026tau;CCCO\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e501\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0736\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e84.41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026omega;CCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e68\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e487\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.0739\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e84.35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026tau;Ring asyd\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.979626485568761%\"\u003e\n \u003cp\u003e69\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.33446519524618%\"\u003e\n \u003cp\u003e469\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.959252971137522%\"\u003e\n \u003cp\u003e0.1984\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.127334465195247%\"\u003e\n \u003cp\u003e63.33\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.599320882852293%\"\u003e\n \u003cp\u003e\u0026tau;CCCN\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003e\u003cstrong\u003e\u0026ldquo;\u0026upsilon;\u003c/strong\u003e: Stretching, \u003cstrong\u003e\u0026beta;\u003c/strong\u003e: In-plane bending, \u003cstrong\u003e\u0026omega;\u003c/strong\u003e: Out-of-plane bending, \u003cstrong\u003e\u0026tau;\u003c/strong\u003e: Torsion, \u003cstrong\u003emeln:\u0026nbsp;\u003c/strong\u003eMethylene\u003cstrong\u003e, ss:\u0026nbsp;\u003c/strong\u003esymmetric stretching\u003cstrong\u003e, is\u003c/strong\u003e: in-plane stretching, \u003cstrong\u003eos\u003c/strong\u003e: out-of-plane stretching, \u003cstrong\u003eir\u003c/strong\u003e: in-plane rocking \u003cstrong\u003eor\u003c/strong\u003e: Out-plane rocking, \u003cstrong\u003eib\u003c/strong\u003e: in-plane bending, \u003cstrong\u003eob\u003c/strong\u003e: Out-of-plane bending \u003cstrong\u003ed\u003c/strong\u003e: deformation \u003cstrong\u003esym d\u003c/strong\u003e: Symmetric deformation,\u0026nbsp;\u003cstrong\u003easym d\u003c/strong\u003e: asymmetric deformation\u0026rdquo;.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable.3\u003c/strong\u003e: Molecular docking investigation data of Pose-1 of Imatinib with Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2)\u003c/p\u003e\n\u003cp\u003e(Binding Energy -8.2 kcal/mol, RMSD l.b = 0.00 \u0026Aring;, RMSD u.b = 0.00 \u0026Aring;)\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"662\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.610271903323262%\" colspan=\"2\"\u003e\n \u003cp\u003eS.No\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.83987915407855%\"\u003e\n \u003cp\u003eCategory\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.069486404833835%\" colspan=\"2\"\u003e\n \u003cp\u003eBond Type\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.3202416918429%\"\u003e\n \u003cp\u003eFrom\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.3202416918429%\"\u003e\n \u003cp\u003eTo\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.83987915407855%\"\u003e\n \u003cp\u003eBond distance(\u0026Aring;)\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (H46)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2 (C:SER368:OG)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e2.40\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (N22)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2 (B:ASP295:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e3.34\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (H42)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2 (C:GLU513:OE1)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e2.65\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (H42)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2 (C:GLU513:OE2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e2.71\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2(B:ASP295:OD1)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (C10-C15 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e3.46\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2(C:GLU513:OE2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (C10-C15 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e3.77\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003ePi-Sigma\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2(B:LEU303:CD1)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (C2-C7 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e3.54\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003ePi-Pi Stacked\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2(C:HIS314)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (C17-C22 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e4.64\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"7.088989441930618%\"\u003e\n \u003cp\u003e9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.83710407239819%\" colspan=\"3\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.686274509803921%\"\u003e\n \u003cp\u003ePi-Alkyl\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003eImatinib (C17-C22 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.283559577677224%\"\u003e\n \u003cp\u003e1AB2(C:PRO315)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.820512820512821%\"\u003e\n \u003cp\u003e5.19\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003eH-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for numbering of atoms\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable.4\u003c/strong\u003e: Molecular docking investigation data of Pose-2 of Imatinib with Tyrosine Kinase Sh2 Domain (PDB ID: 1AB2)\u003c/p\u003e\n\u003cp\u003e(Binding Energy -8.2 kcal/mol, rmsd l.b = 3.5 \u0026Aring;, rmsd u.b = 4.8 \u0026Aring;)\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"699\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003eS.No\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eCategory\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eBond Type\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eFrom\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eTo\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003eBond distance(\u0026Aring;)\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (H46)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2 (C:SER368:OG)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e2.72\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (H42)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2 (C:GLU513:OE2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e2.54\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eCarbon\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C35)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2 (B:THR325:OG1)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e3.55\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eCarbon\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C37)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2 (B:THR325:OG1)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e3.57\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2(B:ASP295:OD1)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C10-C15 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e3.48\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2(B:ASP295:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C12-C17 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e4.25\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2(C:GLU513:OE1)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C2-C7 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e3.82\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Pi Stacked\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2(C:HIS314)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C17-C22 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e4.50\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.131241084165477%\"\u003e\n \u003cp\u003e9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Pi T-shaped\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e1AB2 (C:HIS509)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C10-C15 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e5.75\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003eH-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for numbering of atoms\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable.5\u003c/strong\u003e: Molecular docking investigation data of Pose-1 of Imatinib with Tyrosine-Protein Kinase ABL1 (PDB ID: 7N9G)\u003c/p\u003e\n\u003cp\u003e(Binding Energy -11 kcal/mol, RMSD l.b = 1.38 \u0026Aring;, RMSD u.b = 2.34 \u0026Aring;)\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"699\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.142857142857142%\" colspan=\"2\"\u003e\n \u003cp\u003eS.No\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.142857142857142%\"\u003e\n \u003cp\u003eCategory\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"18.857142857142858%\" colspan=\"2\"\u003e\n \u003cp\u003eBond Type\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23%\"\u003e\n \u003cp\u003eFrom\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.285714285714285%\"\u003e\n \u003cp\u003eTo\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\"\u003e\n \u003cp\u003eBond distance(\u0026Aring;)\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e7N9G (C:SER368:OG)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003eImatinib (N28)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e2.34\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (H42)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003e7N9G (B:ASP344:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e1.95\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eCarbon\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C32)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003e7N9G (A:TYR276:OH)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e3.51\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eCarbon\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003eImatinib (C23)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003e7N9G (B: MET337: O)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e3.31\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e7N9G (B:ASP344:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003eImatinib (C10-C15 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e4.43\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Sigma\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e7N9G (B:LEU267:CB)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003eImatinib (C11-N22 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e3.94\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003ePi-Pi T-shaped\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e7N9G (A:TYR276)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003eImatinib (C2-C7 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e5.95\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eAlkyl\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e7N9G (B:LEU267)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003eImatinib (C23-C28 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e4.98\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.704707560627675%\"\u003e\n \u003cp\u003e9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.978601997146933%\" colspan=\"3\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"17.546362339514978%\"\u003e\n \u003cp\u003eAlkyl\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"22.96718972895863%\"\u003e\n \u003cp\u003e7N9G (B:VAL275)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"24.251069900142653%\"\u003e\n \u003cp\u003eImatinib (C23-C28 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003e5.28\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003e\u003cbr\u003e\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable.6\u003c/strong\u003e: Molecular docking investigation data of Pose-2 of Imatinib with Tyrosine-Protein Kinase ABL1 (PDB ID: 7N9G)\u003c/p\u003e\n\u003cp\u003e(Binding Energy -10.1 kcal/mol, rmsd l.b = 4.8 \u0026Aring;, rmsd u.b = 6.5 \u0026Aring;)\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"680\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003eS.No\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eCategory\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eBond Type\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eFrom\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eTo\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003eBond distance(\u0026Aring;)\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B:MET337:HN)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (N28)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e2.32\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (H42)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B:ASP344:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e2.06\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eH Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eCarbon\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (C23)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B: MET337: O)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e3.29\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003ePi-Cation\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (A:LYS266:NZ)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (C2-C7 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e4.76\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B:ASP344:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (C10-C15 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e4.36\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003ePi-Sigma\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B:LEU267:CB)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (C11-N22 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e3.92\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e7\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eAlkyl\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B:LEU267)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (C23-C28 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e4.99\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e8\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eAlkyl\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B:VAL275)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (C23-C28 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e5.31\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.357771260997067%\"\u003e\n \u003cp\u003e9\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eHydrophobic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.249266862170089%\"\u003e\n \u003cp\u003eAlkyl\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003e7N9G (B:ALA288)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.607038123167154%\"\u003e\n \u003cp\u003eImatinib (C23-C28 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.929618768328446%\"\u003e\n \u003cp\u003e4.25\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003e\u003cbr\u003e\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable.7\u003c/strong\u003e: Molecular docking investigation results of Pose-1 of Thalidomide with Cereblon Isoform 4 protein (PDB ID: 4V2Y)\u003c/p\u003e\n\u003cp\u003e(Binding Energy -6.3 kcal/mol, RMSD l.b = 0.00 \u0026Aring;, RMSD u.b = 0.00 \u0026Aring;)\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"690\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.9464544138929085%\" colspan=\"2\"\u003e\n \u003cp\u003eS.No\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.301013024602026%\"\u003e\n \u003cp\u003eCategory\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.050651230101302%\"\u003e\n \u003cp\u003eBond Type\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.35166425470333%\"\u003e\n \u003cp\u003eFrom\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.299565846599133%\"\u003e\n \u003cp\u003eTo\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.050651230101302%\"\u003e\n \u003cp\u003eBond distance(\u0026Aring;)\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.36231884057971%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.768115942028986%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.391304347826086%\"\u003e\n \u003cp\u003e4V2Y(A:ARG57:HH22)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.333333333333332%\"\u003e\n \u003cp\u003eThalidomide(O18)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003e2.73\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.36231884057971%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.768115942028986%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.391304347826086%\"\u003e\n \u003cp\u003e4V2Y(C:ARG25:HH11)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.333333333333332%\"\u003e\n \u003cp\u003eThalidomide(O19)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003e2.08\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.36231884057971%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.768115942028986%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.391304347826086%\"\u003e\n \u003cp\u003e4V2Y(C:GLN26:HE22)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.333333333333332%\"\u003e\n \u003cp\u003eThalidomide(O18)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003e2.14\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.36231884057971%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.768115942028986%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.391304347826086%\"\u003e\n \u003cp\u003e4V2Y(C:ARG117:HE)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.333333333333332%\"\u003e\n \u003cp\u003eThalidomide(O11)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003e1.96\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.36231884057971%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.768115942028986%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.391304347826086%\"\u003e\n \u003cp\u003eThalidomide(H24)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.333333333333332%\"\u003e\n \u003cp\u003e4V2Y(A:GLU45:OE2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003e2.28\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.36231884057971%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.768115942028986%\" colspan=\"2\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27.391304347826086%\"\u003e\n \u003cp\u003e4V2Y(C:ASP116:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"23.333333333333332%\"\u003e\n \u003cp\u003eThalidomide (C4-C9 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.072463768115941%\"\u003e\n \u003cp\u003e4.22\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003eH-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for number and position of atoms\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable.8\u003c/strong\u003e: Molecular docking investigation results of Pose-2 of Thalidomide with Cereblon Isoform 4 protein (PDB ID: 4V2Y)\u003c/p\u003e\n\u003cp\u003e(Binding Energy -6.2 kcal/mol, rmsd l.b = 1.03 \u0026Aring;, rmsd u.b = 2.23 \u0026Aring;)\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"699\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"6.847360912981455%\" colspan=\"2\"\u003e\n \u003cp\u003eS.No\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.125534950071327%\"\u003e\n \u003cp\u003eCategory\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.835948644793152%\"\u003e\n \u003cp\u003eBond Type\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.677603423680456%\"\u003e\n \u003cp\u003eFrom\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"26.96148359486448%\"\u003e\n \u003cp\u003eTo\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.552068473609129%\"\u003e\n \u003cp\u003eBond distance(\u0026Aring;)\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.285714285714286%\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.857142857142858%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.714285714285715%\"\u003e\n \u003cp\u003e4V2Y(C:ARG25:HH11)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27%\"\u003e\n \u003cp\u003eThalidomide(O19)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\"\u003e\n \u003cp\u003e2.20\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.285714285714286%\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.857142857142858%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.714285714285715%\"\u003e\n \u003cp\u003e4V2Y(C:GLN26:HE22)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27%\"\u003e\n \u003cp\u003eThalidomide(O18)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\"\u003e\n \u003cp\u003e2.261\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.285714285714286%\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.857142857142858%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.714285714285715%\"\u003e\n \u003cp\u003e4V2Y(C:ARG117:HE)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27%\"\u003e\n \u003cp\u003eThalidomide(O10)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\"\u003e\n \u003cp\u003e2.12\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.285714285714286%\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.857142857142858%\"\u003e\n \u003cp\u003eConventional\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.714285714285715%\"\u003e\n \u003cp\u003eThalidomide(H24)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27%\"\u003e\n \u003cp\u003e4V2Y (B:GLY42:O)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\"\u003e\n \u003cp\u003e2.97\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.285714285714286%\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\" colspan=\"2\"\u003e\n \u003cp\u003eH-Bond\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.857142857142858%\"\u003e\n \u003cp\u003eCarbon\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.714285714285715%\"\u003e\n \u003cp\u003e4V2Y (C:ARG25:CD)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27%\"\u003e\n \u003cp\u003eThalidomide(O11)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\"\u003e\n \u003cp\u003e3.60\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"5.285714285714286%\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\" colspan=\"2\"\u003e\n \u003cp\u003eElectrostatic\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"14.857142857142858%\"\u003e\n \u003cp\u003ePi-Anion\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"25.714285714285715%\"\u003e\n \u003cp\u003e4V2Y(C:ASP116:OD2)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"27%\"\u003e\n \u003cp\u003eThalidomide (C4-C9 ring)\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.571428571428571%\"\u003e\n \u003cp\u003e4.04\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003eH-Bond: Hydrogen Bond, Please refer to Fig.1 and Fig 2 for number and position of atoms\u003c/p\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Imatinib, Tyrosine-Protein Kinase ABL1, Thalidomide, Cereblon Isoform 4 protein, Molecular docking","lastPublishedDoi":"10.21203/rs.3.rs-4261121/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4261121/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eCancer stands as one of the most devastating illnesses in contemporary society, leading to a considerable number of fatalities annually. Effectively managing the disease has been a challenge, partly due to the diverse variants of the disease prevalent in different parts of the world. Despite these challenges, scientific advancements have led to the development of various drugs and diagnostic techniques tailored for specific cancers, offering partial solutions in the quest for a cure. The ongoing exploration of cancer's medical ramifications remains a captivating and vital area of interest, even in light of the extensive efforts expended in scientific research over the years. In this significant study, the research focuses on exploring specific vibrational patterns of Imatinib and Thalidomide through standard FT-IR spectroscopic studies and molecular docking computations. The investigation successfully pinpointed precise atomic-level interactions between the anti-cancer agent Imatinib and the target proteins, namely Tyrosine Kinase Sh2 Domain and Tyrosine-Protein Kinase ABL1, and the cancerous drug Thalidomide and Cereblon Isoform 4 protein. To understand the molecule's bioactivity and the transfer of charges between its outermost orbitals, the UV-Vis spectra of the drugs were scrutinized. Quantum mechanical energy-wavelength conversions were employed to assess the appropriate energy gaps.\u003c/p\u003e \u003cp\u003eMoreover, the molecular docking analyses involving Imatinib and Thalidomide and the corresponding respective binding proteins provided crucial insights, including binding affinity, RMSD (Root Mean Square Deviation), types of interactions established as well as the unique pathways that the agent and receptors have developed. The revelations in comprehending the behaviour of anticancer agents represent invaluable contributions to the advancement of our understanding in the field. These findings not only enhance the efficacy of existing treatments but also play a pivotal role in steering the development of pioneering anticancer drugs. The significance of such discoveries cannot be overstated, as they contribute substantially to the ongoing progress in cancer research, offering promising avenues for the improvement of therapeutic interventions and the eventual development of more effective and targeted anticancer medications.\u003c/p\u003e","manuscriptTitle":"An investigation of the anti-cancer drugs imatinib and thalidomide was conducted using analytical spectroscopy and molecular docking techniques","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-04-18 17:29:56","doi":"10.21203/rs.3.rs-4261121/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"f8060191-d616-47c4-ada0-34c80981bf12","owner":[],"postedDate":"April 18th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2024-04-30T07:53:40+00:00","versionOfRecord":[],"versionCreatedAt":"2024-04-18 17:29:56","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-4261121","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4261121","identity":"rs-4261121","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}