In Silico Molecular Docking Studies of Plumbago Zeylanica L. Against Androgen receptor in Prostate cancer

In Silico Molecular Docking Studies of Plumbago Zeylanica L. 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Against Androgen receptor in Prostate cancer S Siva Lakshmi, A. Aishwarya, T. Monika, Vetha Merlin Kumari H, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4282766/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 Introduction: In Siddha medicine, a number of herbs are mentioned as possible cancer therapies, both alone and in combination. Such one of the best herb mention in siddha literature is Ven Kodiveli/ Ven chithramoolam. (Plumbago zeylanica L.) which is an extremely powerful herb with wide distribution, and also component of many Siddha drugs Like Chitramoola kuligai, chithramoola thylam etc. In that chithra moola kuligai is specially indicated for Yoni putru (Vaginal cancer), linga putru (Penile cancer, Prostate cancer), Vippuruthi (All types of cancers). The objective of this study is performing in silico computational analyses of phytoconstituents in extracts of the root of Plumbago zeylanica against antrogen receptor for prostate cancer Methodology: Docking calculations were carried out for retrieved phytocomponents of Plumbago zeylanica against the target Androgen receptor. Essential hydrogen atoms, Kollman united atom type charges, and solvation parameters were added with the aid of AutoDock tools . Observation and inference: Total of 5 bioactive lead compounds were retrieved from the herbal ingredients. From reported data of the herb, the phytochemicals such as Lupeol and Stigmasterol reveals maximum of 5 interactions followed by which the compounds such as Plumbagin, Oleic Acid and β-Asarone reveals maximum of 4 interactionswith the core active amino acid residues present on the target androgen receptor. Conclusion: Based on the results of the computational analysis it was concluded that the bio-active compound’s like Lupeol and Stigmasterol, Plumbagin, Oleic Acidand β-Asarone present in the herbal ingredients possess significant binding affinity towards androgen receptor thereby it may greatly inhibits progression of prostate cancer. Further clinical trials would be beneficial in determining whether this herb is an effective therapy for prostate cancer. Figures Figure 1 Figure 2 INTRODUCTION Cancer is a serious global health concern. It is estimated that 1.46 million cases of cancer occurred in India in 2022, and by 2025, that number is expected to climb to 1.57 million. (1) According to studies, prostate cancer is the fifth most prevalent disease overall and the second most common cancer in men diagnosed globally. (2) Elderly people are predominantly affected by prostate cancer. It ranks as the sixth most common cause of cancer-related deaths among men. Because of the advantages and significance of traditional medicine, the World Health Organisation has designated integrative oncology as one of the main goals of cancer therapy. In Siddha medicine, a number of herbs are mentioned as possible cancer therapies, both alone and in combination. Such one of the best herb mention in siddha literature is Ven Kodiveli/ Ven chithramoolam. (Plumbago zeylanica L.) which is an extremely powerful herb with wide distribution, and also component of many Siddha drugs Like Chitramoola kuligai, chithramoola thylam etc. In that chithra moola kuligai is specially indicated for Yoni putru (Vaginal cancer), linga putru (Penile cancer, Prostate cancer), Vippuruthi (All types of cancers). The objective of this study is performing in silico computational analyses of phytoconstituents in extracts of the root of Plumbago zeylanica against antrogen receptor for prostate cancer. OBJECTIVE: Binding of phyto components with the core amino acids (Leu 873, Gly 708, Arg 752, Met 745, Gln 711 and Met 749) of the target by forming hydrogen bond will hinder the function of the Human androgen receptor with PDB –1E3G. The target androgen receptor highly involved in initiation and progression of prostate cancer by contributing to proliferation and differentiation of prostate epithelial cells during development of androgen dependent Prostate Cancer. Thereby phyto components which occupies the active amino acids on the androgen receptors will hinder its function and may act as a potential therapeutic agent for management of prostate cancer. PDB Name of the Target 1E3G Androgen receptor 3D- Structure of Androgen receptor (PDB)-1E3G RECEPTOR STRUCTURE Crystalline structure of the target enzyme Androgen receptor (PDB) - 1E3Gwas retrieved from protein data bank and protein clean-up process was done and essential missing hydrogen atom were being added. Different orientation of the lead molecules with respect to the target protein was evaluated by Autodock program and the best dock pose was selected based on the interaction study analysis. METHODOLOGY Docking calculations were carried out for retrieved phytocomponents against the target Androgen receptor. Essential hydrogen atoms, Kollman united atom type charges, and solvation parameters were added with the aid of AutoDock tools ( Morris, Goodsell et al., 1998 ). Affinity (grid) maps of ×× Å grid points and 0.375 Å spacing were generated using the Autogrid program ( Morris, Goodsell et al., 1998 ). AutoDock parameter set- and distance-dependent dielectric functions were used in the calculation of the van der Waals and the electrostatic terms, respectively. Docking simulations were performed using the Lamarckian genetic algorithm (LGA) and the Solis & Wets local search method ( Solis and Wets, 1981 ). Initial position, orientation, and torsions of the ligand molecules were set randomly. All rotatable torsions were released during docking. Each docking experiment was derived from 2 different runs that were set to terminate after a maximum of 250000 energy evaluations. The population size was set to 150. During the search, a translational step of 0.2 Å, and quaternion and torsion steps of 5 were applied. 2D and 3D Structure of Selected Ligands Table 1: Ligand Properties of the Compounds Selected for Docking Analysis Compound Molar weight g/mol Molecular Formula H Bond Donor H Bond Acceptor Rotatable bonds Plumbagin 188.182 g/mol C 11 H 8 O 3 1 3 0 Oleic Acid 282.5 g/mol C 18 H 34 O 2 1 2 15 β-Asarone 208.25 g/mol C 12 H 16 O 3 0 3 4 Lupeol 426.7 g/mol C 30 H 50 O 1 1 1 Stigmasterol 412.7g/mol C 29 H 48 O 1 1 5 Table 2: Summary of the molecular docking studies of compounds against Androgen receptor (PDB) - 1E3G Compound Est. Free Energy of Binding Est. Inhibition Constant, Ki Electrostatic Energy Total Intermolec. Energy Interact. Surface Plumbagin -6.51 kcal/mol 17.04 uM -0.13 kcal/mol -6.80 kcal/mol 371.224 Oleic Acid -4.50 kcal/mol 506.48 uM -0.20 kcal/mol -4.79 kcal/mol 300.18 β-Asarone -5.22 kcal/mol 149.17 uM -0.09 kcal/mol -6.45 kcal/mol 465.787 Lupeol -2.51 kcal/mol 14.52 mM -0.06 kcal/mol -4.78 kcal/mol 665.339 Stigmasterol -3.25 kcal/mol 4.12 mM +0.02 kcal/mol -5.46 kcal/mol 654.167 Table 3: Amino acid Residue Interaction of Lead againstAndrogen receptor (PDB) - 1E3G Compounds Interactions Amino acid Residues Plumbagin 4 704 707 711 745 746 749 752 764 LEU LEU GLN MET VAL MET ARG PHE Oleic Acid 4 704 707 711 745 746 749 764 787 873 LEU LEU GLN MET VAL MET PHE MET LEU β-Asarone 4 704 705 707 711 745 746 749 764 787 873 LEU ASN LEU GLN MET VAL MET PHE MET LEU Lupeol 5 704 705 707 711 742 745 749 752 764 780 873 876 877 880 891 895 LEU ASN LEU GLN MET MET MET ARG PHE MET LEU PHE THR LEU PHE MET Stigmasterol 5 701 704 705 707 711 742 745 746 749 752 764 780 873 876 877 880 891 LEU LEU ASN LEU GLN MET MET VAL MET ARG PHE MET LEU PHE THR LEU PHE OBSERVATION AND INFERENCE Total of 5 bioactive lead compounds were retrieved from the herbal ingredients. From reported data of the herb, the phytochemicals such as Lupeol and Stigmasterol reveals maximum of 5 interactions followed by which the compounds such as Plumbagin, Oleic Acid and β-Asarone reveals maximum of 4 interactions with the core active amino acid residues present on the target androgen receptor. Conclusion Based on the results of the computational analysis it was concluded that the bio-active compound’s present in Plumbago zeylanica L. like Lupeol and Stigmasterol, Plumbagin, Oleic Acidand β-Asarone possess significant binding affinity towards androgen receptor thereby it may greatly inhibits progression of prostate cancer by limiting the proliferation and differentiation of prostate epithelial cells during development of prostate Cancer. Thereby phyto components which occupies the active amino acids on the androgen receptors will hinder its function and may act as a potential therapeutic agent for management of prostate cancer. Declarations Funding Declaration No funding. Competing Interests No competing interests. Author Contribution Dr.S.Siva Lakshmi wrote the main manuscript textDr.A.Aishwarya, T.Monika prepared figures and table DR.H.Vedha Merlin Kumari , Dr.T.Lakshmi Kantham and R.Meenakumari reviewed the manuscript References Krishnan Sathishkumar, Meesha Chaturvedi, Priyanka Das, S. Stephen, and Prashant Mathur Cancer incidence estimates for 2022 & projection for 2025: Result from National Cancer Registry Programme, India Indian J Med Res. 2022 Oct-Nov; 156(4-5): 598–607. Ferlay J, Shin HR, Bray F, et al. Lyon, France: International Agency for Research on Cancer; 2010. GLOBOCAN 2008 v 1.2, Cancer Incidence and Mortality Worldwide: IARC Cancer Base No 10. Bikadi, Z., Hazai, E.Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock. J. Cheminf. 1, 15 (2009) T. A. Halgren. Merck molecular force field. I. Basis, form, scope, parametrization, and performance of MMFF94. Journal of Computational Chemistry 17 (5-6), 490-519 (1998) G. M. Morris, D. S. Goodsell, et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. Journal of Computational Chemistry 19 (14), 1639-1662(1998) F. J. Solis and R. J. B. Wets. Minimization by Random Search Techniques Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4282766","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":292633624,"identity":"98c30a87-e04d-4e4c-a50c-7b4aef8110a9","order_by":0,"name":"S Siva Lakshmi","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA40lEQVRIiWNgGAWjYDCCA2AEAswgWkKGFC1sCSAtPERpgQIeAzBJUAff7eMPD/PU3JOXj8j5/OpGjQUPA/vhoxvwaZE8l2NwmOdYseHGG7nbrHOOAR3Gk5Z2A58WgzM8DAdnsCUwbpyRu804hw2oRYLHjIAW9gcHZ/xLsN84I+eZcc4/orQwGBz42JaQOF8ih/lxbhsRWiTP8AC19CUkb+B5Zsac2yfBw0bIL3xn2B9/SPiWYDu/Pfnx55xvdXL87IeP4dWCcOEBBjYJEIONKOUgIN/AwPyBaNWjYBSMglEwogAAp1pMo2T3fVwAAAAASUVORK5CYII=","orcid":"","institution":"National Institute of Siddha","correspondingAuthor":true,"prefix":"","firstName":"S","middleName":"Siva","lastName":"Lakshmi","suffix":""},{"id":292633625,"identity":"12a34b92-b3f0-4eed-9ee5-c0e8c370e892","order_by":1,"name":"A. 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Lakshmi kantham","email":"","orcid":"","institution":"National Institute of Siddha","correspondingAuthor":false,"prefix":"","firstName":"T.","middleName":"Lakshmi","lastName":"kantham","suffix":""},{"id":292633629,"identity":"cc3418c4-194b-49bd-b5af-d569b9ba80da","order_by":5,"name":"R. Meenakumari","email":"","orcid":"","institution":"National Institute of Siddha","correspondingAuthor":false,"prefix":"","firstName":"R.","middleName":"","lastName":"Meenakumari","suffix":""}],"badges":[],"createdAt":"2024-04-17 15:12:45","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4282766/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4282766/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":55066458,"identity":"d3cce8f4-1529-4aba-9270-d5a9889780e7","added_by":"auto","created_at":"2024-04-22 04:31:29","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":76123,"visible":true,"origin":"","legend":"\u003cp\u003eUnnumbered image in the Introduction section.\u003c/p\u003e","description":"","filename":"1.png","url":"https://assets-eu.researchsquare.com/files/rs-4282766/v1/47be1e78857c430adff6ec8a.png"},{"id":55066457,"identity":"d9ec9e7b-09a3-4187-ba50-d15aa0ecc6e7","added_by":"auto","created_at":"2024-04-22 04:31:29","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":52624,"visible":true,"origin":"","legend":"\u003cp\u003eUnnumbered image in the Methodology section.\u003c/p\u003e","description":"","filename":"2.png","url":"https://assets-eu.researchsquare.com/files/rs-4282766/v1/fb850932c2b7803b8e47b688.png"},{"id":56035832,"identity":"04be3826-7162-4aad-9d10-c719d3e1294c","added_by":"auto","created_at":"2024-05-07 18:39:41","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":631820,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4282766/v1/3e24b744-7d7b-4965-abd2-49468ac7ebdd.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"In Silico Molecular Docking Studies of Plumbago Zeylanica L. Against Androgen receptor in Prostate cancer","fulltext":[{"header":"INTRODUCTION","content":"\u003cp\u003eCancer is a serious global health concern. \u0026nbsp;It is estimated that 1.46 million cases of cancer occurred in India in 2022, and by 2025, that number is expected to climb to 1.57 million. \u003csup\u003e(1)\u003c/sup\u003e According to studies, prostate cancer is the fifth most prevalent disease overall and the second most common cancer in men diagnosed globally. \u003csup\u003e(2)\u003c/sup\u003e Elderly people are predominantly affected by prostate cancer. It ranks as the sixth most common cause of cancer-related deaths among men. Because of the advantages and significance of traditional medicine, the World Health Organisation has designated integrative oncology as one of the main goals of cancer therapy. In Siddha medicine, a number of herbs are mentioned as possible cancer therapies, both alone and in combination. Such one of the best herb mention in siddha literature is Ven Kodiveli/ Ven chithramoolam. (Plumbago zeylanica L.) which is an extremely powerful herb with wide distribution, and also component of many Siddha drugs Like Chitramoola kuligai, chithramoola thylam etc. In that chithra moola kuligai is specially indicated for Yoni putru (Vaginal cancer), linga putru (Penile cancer, Prostate cancer), Vippuruthi (All types of cancers). The objective of this study is performing in silico computational analyses of phytoconstituents in extracts of the root of Plumbago zeylanica against antrogen receptor for prostate cancer.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e\u003cu\u003eOBJECTIVE:\u003c/u\u003e\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eBinding of phyto components with the core amino acids (Leu 873, Gly 708, Arg 752, Met 745, Gln 711 and Met 749) of the target by forming hydrogen bond will hinder the function of the Human androgen receptor with PDB \u0026ndash;1E3G. The target androgen receptor highly involved in initiation and progression of prostate cancer by contributing to proliferation and differentiation of prostate epithelial cells during development of androgen dependent Prostate Cancer. Thereby phyto components which occupies the active amino acids on the androgen receptors will hinder its function and may act as a potential therapeutic agent for management of prostate cancer.\u003c/p\u003e\n\u003cdiv align=\"Left\"\u003e\n \u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"18.544600938967136%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003ePDB\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"81.45539906103286%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eName of the Target\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"18.544600938967136%\" valign=\"top\"\u003e\n \u003cp\u003e1E3G\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"81.45539906103286%\" valign=\"top\"\u003e\n \u003cp\u003eAndrogen receptor\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n \u003c/table\u003e\n\u003c/div\u003e\n\u003cp\u003e\u003cstrong\u003e3D- Structure of Androgen receptor (PDB)-1E3G\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e\u003cem\u003eRECEPTOR STRUCTURE\u0026nbsp;\u003c/em\u003e\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eCrystalline structure of the target enzyme Androgen receptor (PDB) - 1E3Gwas retrieved from protein data bank and protein clean-up process was done and essential missing hydrogen atom were being added. Different orientation of the lead molecules with respect to the target protein was evaluated by Autodock program and the best dock pose was selected based on the interaction study analysis.\u0026nbsp;\u003c/p\u003e"},{"header":"METHODOLOGY","content":"\u003cp\u003eDocking calculations were carried out for retrieved phytocomponents against the target\u0026nbsp;Androgen receptor. Essential hydrogen atoms, Kollman united atom type charges, and solvation parameters were added with the aid of AutoDock tools (\u003cem\u003eMorris, Goodsell et al., 1998\u003c/em\u003e). Affinity (grid) maps of \u0026times;\u0026times; \u0026Aring; grid points and 0.375 \u0026Aring; spacing were generated using the Autogrid program (\u003cem\u003eMorris, Goodsell et al., 1998\u003c/em\u003e). AutoDock parameter set- and distance-dependent dielectric functions were used in the calculation of the van der Waals and the electrostatic terms, respectively. Docking simulations were performed using the Lamarckian genetic algorithm (LGA) and the Solis \u0026amp; Wets local search method (\u003cem\u003eSolis and Wets, 1981\u003c/em\u003e). Initial position, orientation, and torsions of the ligand molecules were set randomly. All rotatable torsions were released during docking. Each docking experiment was derived from 2 different runs that were set to terminate after a maximum of 250000 energy evaluations. The population size was set to 150. During the search, a translational step of 0.2 \u0026Aring;, and quaternion and torsion steps of 5 were applied. \u0026nbsp;\u0026nbsp;\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e2D and 3D Structure of Selected Ligands\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eTable 1: Ligand Properties of the Compounds Selected for Docking Analysis\u003c/strong\u003e\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"677\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"23.5207100591716%\" style=\"width: 23.6173%;\"\u003e\n \u003cp\u003e\u003cstrong\u003eCompound\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.568047337278106%\" style=\"width: 16.5919%;\"\u003e\n \u003cp\u003e\u003cstrong\u003eMolar weight g/mol\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"19.37869822485207%\" style=\"width: 19.432%;\"\u003e\n \u003cp\u003e\u003cstrong\u003eMolecular Formula\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.165680473372781%\" style=\"width: 13.154%;\"\u003e\n \u003cp\u003e\u003cstrong\u003eH Bond Donor\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.757396449704142%\" style=\"width: 13.7519%;\"\u003e\n \u003cp\u003e\u003cstrong\u003eH Bond Acceptor\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.609467455621301%\" style=\"width: 13.4529%;\"\u003e\n \u003cp\u003e\u003cstrong\u003eRotatable bonds\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"23.5207100591716%\" valign=\"top\" style=\"width: 23.6173%;\"\u003e\n \u003cp\u003ePlumbagin\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.568047337278106%\" valign=\"bottom\" style=\"width: 16.5919%;\"\u003e\n \u003cp\u003e188.182 g/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"19.37869822485207%\" valign=\"bottom\" style=\"width: 19.432%;\"\u003e\n \u003cp\u003eC\u003csub\u003e11\u003c/sub\u003eH\u003csub\u003e8\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.165680473372781%\" valign=\"bottom\" style=\"width: 13.154%;\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.757396449704142%\" valign=\"bottom\" style=\"width: 13.7519%;\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.609467455621301%\" valign=\"bottom\" style=\"width: 13.4529%;\"\u003e\n \u003cp\u003e0\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"23.5207100591716%\" valign=\"top\" style=\"width: 23.6173%;\"\u003e\n \u003cp\u003eOleic Acid\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.568047337278106%\" valign=\"bottom\" style=\"width: 16.5919%;\"\u003e\n \u003cp\u003e282.5 g/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"19.37869822485207%\" valign=\"bottom\" style=\"width: 19.432%;\"\u003e\n \u003cp\u003eC\u003csub\u003e18\u003c/sub\u003eH\u003csub\u003e34\u003c/sub\u003eO\u003csub\u003e2\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.165680473372781%\" valign=\"bottom\" style=\"width: 13.154%;\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.757396449704142%\" valign=\"bottom\" style=\"width: 13.7519%;\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.609467455621301%\" valign=\"bottom\" style=\"width: 13.4529%;\"\u003e\n \u003cp\u003e15\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"23.5207100591716%\" valign=\"top\" style=\"width: 23.6173%;\"\u003e\n \u003cp\u003e\u0026beta;-Asarone\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.568047337278106%\" valign=\"bottom\" style=\"width: 16.5919%;\"\u003e\n \u003cp\u003e208.25 g/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"19.37869822485207%\" valign=\"bottom\" style=\"width: 19.432%;\"\u003e\n \u003cp\u003eC\u003csub\u003e12\u003c/sub\u003eH\u003csub\u003e16\u003c/sub\u003eO\u003csub\u003e3\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.165680473372781%\" valign=\"bottom\" style=\"width: 13.154%;\"\u003e\n \u003cp\u003e0\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.757396449704142%\" valign=\"bottom\" style=\"width: 13.7519%;\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.609467455621301%\" valign=\"bottom\" style=\"width: 13.4529%;\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"23.5207100591716%\" valign=\"top\" style=\"width: 23.6173%;\"\u003e\n \u003cp\u003eLupeol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.568047337278106%\" valign=\"bottom\" style=\"width: 16.5919%;\"\u003e\n \u003cp\u003e426.7 g/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"19.37869822485207%\" valign=\"bottom\" style=\"width: 19.432%;\"\u003e\n \u003cp\u003e\u003cbr\u003e C\u003csub\u003e30\u003c/sub\u003eH\u003csub\u003e50\u003c/sub\u003eO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.165680473372781%\" valign=\"bottom\" style=\"width: 13.154%;\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.757396449704142%\" valign=\"bottom\" style=\"width: 13.7519%;\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.609467455621301%\" valign=\"bottom\" style=\"width: 13.4529%;\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"23.5207100591716%\" valign=\"top\" style=\"width: 23.6173%;\"\u003e\n \u003cp\u003eStigmasterol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.568047337278106%\" valign=\"bottom\" style=\"width: 16.5919%;\"\u003e\n \u003cp\u003e412.7g/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"19.37869822485207%\" valign=\"bottom\" style=\"width: 19.432%;\"\u003e\n \u003cp\u003eC\u003csub\u003e29\u003c/sub\u003eH\u003csub\u003e48\u003c/sub\u003eO\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.165680473372781%\" valign=\"bottom\" style=\"width: 13.154%;\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.757396449704142%\" valign=\"bottom\" style=\"width: 13.7519%;\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"13.609467455621301%\" valign=\"bottom\" style=\"width: 13.4529%;\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003e\u003cstrong\u003eTable 2:\u0026nbsp;\u003c/strong\u003e\u003cstrong\u003eSummary of the molecular docking studies of compounds against Androgen receptor (PDB) - 1E3G\u003c/strong\u003e\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"676\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"16.838995568685377%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eCompound\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"18.75923190546529%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eEst.\u0026nbsp;Free\u0026nbsp;Energy of Binding\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.691285081240768%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eEst.\u0026nbsp;Inhibition Constant,\u0026nbsp;Ki\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.214180206794682%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eElectrostatic Energy\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"20.088626292466767%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eTotal\u0026nbsp;Intermolec. Energy\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.407680945347119%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eInteract. Surface\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"16.838995568685377%\" valign=\"top\"\u003e\n \u003cp\u003ePlumbagin\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"18.75923190546529%\"\u003e\n \u003cp\u003e-6.51 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.691285081240768%\"\u003e\n \u003cp\u003e17.04 uM\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.214180206794682%\"\u003e\n \u003cp\u003e-0.13 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"20.088626292466767%\"\u003e\n \u003cp\u003e-6.80 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.407680945347119%\"\u003e\n \u003cp\u003e371.224\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"16.838995568685377%\" valign=\"top\"\u003e\n \u003cp\u003eOleic Acid\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"18.75923190546529%\"\u003e\n \u003cp\u003e-4.50 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.691285081240768%\"\u003e\n \u003cp\u003e506.48 uM\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.214180206794682%\"\u003e\n \u003cp\u003e-0.20 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"20.088626292466767%\"\u003e\n \u003cp\u003e-4.79 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.407680945347119%\"\u003e\n \u003cp\u003e300.18\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"16.838995568685377%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026beta;-Asarone\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"18.75923190546529%\"\u003e\n \u003cp\u003e-5.22 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.691285081240768%\"\u003e\n \u003cp\u003e149.17 uM\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.214180206794682%\"\u003e\n \u003cp\u003e-0.09 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"20.088626292466767%\"\u003e\n \u003cp\u003e-6.45 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.407680945347119%\"\u003e\n \u003cp\u003e465.787\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"16.838995568685377%\" valign=\"top\"\u003e\n \u003cp\u003eLupeol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"18.75923190546529%\"\u003e\n \u003cp\u003e-2.51 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.691285081240768%\"\u003e\n \u003cp\u003e14.52 mM\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.214180206794682%\"\u003e\n \u003cp\u003e-0.06 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"20.088626292466767%\"\u003e\n \u003cp\u003e-4.78 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.407680945347119%\"\u003e\n \u003cp\u003e665.339\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"16.838995568685377%\" valign=\"top\"\u003e\n \u003cp\u003eStigmasterol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"18.75923190546529%\"\u003e\n \u003cp\u003e-3.25 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"16.691285081240768%\"\u003e\n \u003cp\u003e4.12 mM\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"15.214180206794682%\"\u003e\n \u003cp\u003e+0.02 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"20.088626292466767%\"\u003e\n \u003cp\u003e-5.46 kcal/mol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.407680945347119%\"\u003e\n \u003cp\u003e654.167\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003e\u003cstrong\u003eTable 3:\u0026nbsp;\u003c/strong\u003e\u003cstrong\u003eAmino acid Residue Interaction of Lead\u0026nbsp;\u003c/strong\u003e\u003cstrong\u003eagainstAndrogen receptor (PDB) - 1E3G\u003c/strong\u003e\u003c/p\u003e\n\u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"1132\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.568904593639576%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eCompounds\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"8.568904593639576%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eInteractions\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"82.86219081272085%\" colspan=\"17\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAmino acid Residues\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003ePlumbagin\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e704\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e707\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e711\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e745\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e746\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e749\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e752\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e764\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\u003cbr\u003e\u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; GLN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; VAL\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; ARG\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003eOleic Acid\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e704\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e707\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e711\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e745\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e746\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e749\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e764\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e787\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e873\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\u003cbr\u003e\u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; GLN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; VAL\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026beta;-Asarone\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e704\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e705\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e707\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e711\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e745\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e746\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e749\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e764\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e787\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e873\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\u003cbr\u003e\u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; ASN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; GLN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; VAL\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003eLupeol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e704\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e705\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e707\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e711\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e742\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e745\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e749\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e752\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e764\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e780\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e873\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e876\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e877\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e880\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e891\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e895\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\u003cbr\u003e\u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; ASN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; GLN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; ARG\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; THR\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003eStigmasterol\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e701\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e704\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e705\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e707\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e711\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e742\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e745\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e746\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e749\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e752\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e764\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e780\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e873\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e876\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e877\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e880\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e891\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\u003cbr\u003e\u003c/td\u003e\n \u003ctd width=\"8.584070796460177%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.867256637168142%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; ASN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; GLN\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; VAL\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; ARG\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; MET\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.778761061946903%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; THR\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.95575221238938%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; LEU\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"4.6902654867256635%\" valign=\"top\"\u003e\n \u003cp\u003e\u0026nbsp; PHE\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003c/tbody\u003e\n\u003c/table\u003e\n\u003cp\u003e\u003cstrong\u003e\u003cu\u003eOBSERVATION AND INFERENCE \u0026nbsp;\u003c/u\u003e\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eTotal of 5 bioactive lead compounds were retrieved from the herbal ingredients. From reported data of the herb, the phytochemicals such as \u0026nbsp;Lupeol and Stigmasterol reveals maximum of 5 interactions followed by which the compounds such as Plumbagin, Oleic Acid and \u0026nbsp; \u0026beta;-Asarone reveals maximum of 4 interactions with the core active amino acid residues present on the target androgen receptor.\u003c/p\u003e"},{"header":"Conclusion","content":"\u003cp\u003eBased on the results of the computational analysis it was concluded that the bio-active compound\u0026rsquo;s present in \u003cem\u003ePlumbago zeylanica L.\u003c/em\u003e like Lupeol and Stigmasterol, Plumbagin, Oleic Acidand \u0026nbsp;\u0026beta;-Asarone possess significant binding affinity towards androgen receptor thereby it may greatly inhibits progression of prostate cancer by limiting the proliferation and differentiation of prostate epithelial cells during development of prostate Cancer. Thereby phyto components which occupies the active amino acids on the androgen receptors will hinder its function and may act as a potential therapeutic agent for management of prostate cancer.\u0026nbsp;\u003c/p\u003e"},{"header":"Declarations","content":"\u003cp\u003e\u003cstrong\u003e\u003cu\u003eFunding Declaration\u003c/u\u003e\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNo funding.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e\u003cu\u003eCompeting Interests\u003c/u\u003e\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNo competing interests.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAuthor Contribution\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eDr.S.Siva Lakshmi wrote the main manuscript textDr.A.Aishwarya, T.Monika prepared figures and table DR.H.Vedha Merlin Kumari , Dr.T.Lakshmi Kantham and R.Meenakumari reviewed the manuscript\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\n \u003cli\u003eKrishnan Sathishkumar, Meesha Chaturvedi, Priyanka Das, S. Stephen, and Prashant Mathur Cancer incidence estimates for 2022 \u0026amp; projection for 2025: Result from National Cancer Registry Programme, India Indian J Med Res. 2022 Oct-Nov; 156(4-5): 598\u0026ndash;607.\u003c/li\u003e\n \u003cli\u003eFerlay J, Shin HR, Bray F, et al. Lyon, France: International Agency for Research on Cancer; 2010. GLOBOCAN 2008 v 1.2, Cancer Incidence and Mortality Worldwide: IARC Cancer Base No 10.\u0026nbsp;\u003c/li\u003e\n \u003cli\u003eBikadi, Z., Hazai, E.Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock. J. Cheminf.\u0026nbsp;1, 15 (2009)\u003c/li\u003e\n \u003cli\u003eT. A. Halgren. Merck molecular force field. I. Basis, form, scope, parametrization, and performance of MMFF94. Journal of Computational Chemistry\u0026nbsp;17 (5-6), 490-519 (1998)\u003c/li\u003e\n \u003cli\u003eG. M. Morris, D. S. Goodsell, et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. Journal of Computational Chemistry\u0026nbsp;19 (14), 1639-1662(1998)\u003c/li\u003e\n \u003cli\u003eF. J. Solis and R. J. B. Wets. Minimization by Random Search Techniques\u003c/li\u003e\n\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"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":"","lastPublishedDoi":"10.21203/rs.3.rs-4282766/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4282766/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003e\u003cu\u003e\u003cstrong\u003eIntroduction:\u003c/strong\u003e\u003c/u\u003e\u003c/p\u003e\n\u003cp\u003eIn Siddha medicine, a number of herbs are mentioned as possible cancer therapies, both alone and in combination. Such one of the best herb mention in siddha literature is Ven Kodiveli/ Ven chithramoolam. (Plumbago zeylanica L.) which is an extremely powerful herb with wide distribution, and also component of many Siddha drugs Like Chitramoola kuligai, chithramoola thylam etc. In that chithra moola kuligai is specially indicated for Yoni putru (Vaginal cancer), linga putru (Penile cancer, Prostate cancer), Vippuruthi (All types of cancers). The objective of this study is performing in silico computational analyses of phytoconstituents in extracts of the root of Plumbago zeylanica against antrogen receptor for prostate cancer\u003c/p\u003e\n\u003cp\u003e\u003cu\u003e\u003cstrong\u003eMethodology:\u003c/strong\u003e\u003c/u\u003e\u003c/p\u003e\n\u003cp\u003eDocking calculations were carried out for retrieved phytocomponents of Plumbago zeylanica against the target Androgen receptor. Essential hydrogen atoms, Kollman united atom type charges, and solvation parameters were added with the aid of AutoDock tools .\u003c/p\u003e\n\u003cp\u003e\u003cu\u003e\u003cstrong\u003eObservation and inference:\u003c/strong\u003e\u003c/u\u003e\u003c/p\u003e\n\u003cp\u003eTotal of 5 bioactive lead compounds were retrieved from the herbal ingredients. From reported data of the herb, the phytochemicals such as Lupeol and Stigmasterol reveals maximum of 5 interactions followed by which the compounds such as Plumbagin, Oleic Acid and β-Asarone reveals maximum of 4 interactionswith the core active amino acid residues present on the target androgen receptor.\u003c/p\u003e\n\u003cp\u003e\u003cu\u003e\u003cstrong\u003eConclusion:\u003c/strong\u003e\u003c/u\u003e\u003c/p\u003e\n\u003cp\u003eBased on the results of the computational analysis it was concluded that the bio-active compound’s like Lupeol and Stigmasterol, Plumbagin, Oleic Acidand β-Asarone present in the herbal ingredients possess significant binding affinity towards androgen receptor thereby it may greatly inhibits progression of prostate cancer. Further clinical trials would be beneficial in determining whether this herb is an effective therapy for prostate cancer.\u003c/p\u003e","manuscriptTitle":"In Silico Molecular Docking Studies of Plumbago Zeylanica L. Against Androgen receptor in Prostate cancer","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-04-22 04:31:25","doi":"10.21203/rs.3.rs-4282766/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":"7816d40b-9c91-4eb5-bf21-4425bdc87d6a","owner":[],"postedDate":"April 22nd, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2024-05-07T17:32:25+00:00","versionOfRecord":[],"versionCreatedAt":"2024-04-22 04:31:25","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-4282766","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4282766","identity":"rs-4282766","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}