Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages

Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages Shereen M. Mekkey, F. Al-dolaimy, Abdul-Reda Uday Hussein, Shahad Mohammed Dhiaa Younis, and 6 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3121816/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 The adsorption of Mechlorethamine on silicon, carbon and aluminum nitride (Si 76 , C 76 and Al 38 N 38 ) nanocages are investigated. The effects of V adoption on potential of Si 76 , C 76 and Al 38 N 38 nanocages to delivery the Mechlorethamine are investigated. The adsorption energy, Gibbs free energy, recovery time, orbital gap energy, charge transfer of interactions of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 and V-Al 38 N 38 nanocages with Mechlorethamine are calculated. Results shown that the Si 76 and Al 38 N 38 nanocage has higher potential to Mechlorethamine delivery than C 76 nanocage. The V adoption of nanocages can increase the interactions of Si 76 , C 76 and Al 38 N 38 nanocages with Mechlorethamine and their abilities to drug delivery. Finally, results are demonstrated that the V-Si 76 and V-Al 38 N 38 are acceptable nanocages to delivery of Mechlorethamine with high performance. Cancer drug Recovery time Adsorption energy Mechlorethamine Nanocages Solvent effect Figures Figure 1 1. Introduction In recent years, the Mechlorethamine has been used as anticancer drug to treat various types of cancers such as prostate, gastric, colorectal and breast cancers [ 1 – 3 ]. The Mechlorethamine is joined to DNA and it is averted the duplication of cancer cells in body [ 4 – 6 ]. In recent years, the potential of nanostructures for delivery of cancer drugs have been examined [ 8 – 10 ]. In recent years, the utilization of nanomaterials including the metal doped nanocages as acceptable materials has been increased because these metal doped nanocages have unique chemical and physical properties [ 11 , 12 ]. The metal doped nanocages due to structural stability, suitable sensitivity to drugs, unique globular shape are stable candidates to ransfer the various types of cancer drugs [ 13 , 14 ]. Bautista et al. [ 15 ] have examined the interactions of acetylsalicylic acid with boron nitride nanostructures by calculation methods and they have demonstrated that the adsorption of acetylsalicylic acid on boron nitride nanostructures complexes is chemical type and it is suitable for drug delivery [ 15 ]. Shakerzadeh et al. [ 16 ] have examined the adsorption of pristine and metal-encapsulated fullerenes toward the hydroxyurea and nitrosourea anticancer drugs by theoretical methods and they have provided the novel insights for developing the boron nitride nanostructures as drug delivers by calculation methods [ 16 ]. Gholami et al. [ 17 ] have examined potential of pristine and metal-encapsulated fullerenes in delivery of β-lapachone anticancer drug by theoretical models ad they have demonstrated that the β-lapachone anticancer drug can deliver with B 36 N 36 nanocage [ 17 ]. In this study, the adsorption of Mechlorethamine as anticancer drug on metal doped nanocages are investigated. The recovery time for complexes of Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine are examined to predict the properties of interactions of nanocages with Mechlorethamine drug. 2. Computational details In this work, the structures of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 and complexes of Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine are optimized by PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model in GAMESS software [ 19 , 20 ]. The adsorption parameters, charge transfers, bond gap energy and recovery time of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 and Mechlorethamine are calculated [ 21 – 23 ]. In this study we calculated all frequencies of optimized structures including the nanocages (Si 76 , C 76 and Al 38 N 38 ), metal doped nanocages (V-Si 76 , V-C 76 and V-Al 38 N 38 ), drug (Mechlorethamine), nanocage-drug complexes and metal doped nanocages-drug complexes by PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model in order to confirm these optimized structures are real structures [ 19 – 23 ]. In this study, all positions for doping the Vanadium atoms on Si 76 , C 76 and Al 38 N 38 nanocages are examined, Results shown that when the Vanadium atoms in Si and C nanocages (Si 76 and C 76 ) are doped in two front C and Si atoms the most stable nanocages (V-Si 76 and V-C 76 ) from thermodynamic view point are produced (structures Fig. 1 ). Results indicated that when the Vanadium atoms in AlN nanocage (Al 38 N 38 ) are doped in two front Al and N atoms the most stable nanocages (V-Al 38 N 38 ) from thermodynamic view point are produced (structures Fig. 1 ). In this studym we considered all possible charge ions of Vanadium including the V + 2 and V + 3 ions. Results shown that in the V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages the Vanadium in V + 3 , V + 2 and V + 3 ions have the most stable nanostructures, respectively. Results indicated that in the V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine the Vanadium in charge ions of V + 2 , V + 3 and V + 3 have the most stable nanostructures, from thermodynamic viewpoints. In this study, the COSMO (COnductor-like Screening MOdel) model is used for examination the effects of water as polar solvent for examination the potential of silicon, carbon and aluminum nitride nanocages (Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 ) as drug delivery of Mechlorethamine as anticancer drug [ 21 – 23 ]. 3. Results and discussions 3.1. Structural properties of nanocages In this section, Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages and Mechlorethamine are optimized. The optimized structures of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 and Mechlorethamine are presented in Fig. 1 . The adoption energy (E adoption ) values of V atoms on C 76 and Al 38 N 38 nanocages are examined: E adoption = E V−C76 – E C76 – E V and E adoption = E V−Al38N38 – E Al38N38 – E V (1) Where the E V−C76 and E V−Al38N38 are total energy of complexes of V with C 76 and Al 38 N 38 nanocages and the E V is isolated energy of V atom and the E C76 and E Al38N38 are total energy of C 76 and Al 38 N 38 nanocages. The E adoption of V-Si 76 , V-C 76 , V-Al 38 N 38 are negative values and negative values of E adoption are shown that V atoms are adopted to Si 76 , C 76 and Al 38 N 38 and therefore V-Si 76 , V-C 76 , V-Al 38 N 38 are chemical and physical stable structures. The V atoms are formed the strong bonds with Si, C and AlN atoms of V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages. Here, to investigate the structural stability of Si 76 , C 76 and Al 38 N 38 nanocages the cohesive energy [ 24 ] is obtained: E cohesive = (E C76 – 76*E C ) / 76 and E cohesive = (E Al38N38 – 76*E AlN ) / 76 (2) Results shown that the E cohesive of C 76 and Al 38 N 38 are negative values as reported in Table 1. Table 1. The E adoption , E HLG and E cohesive of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages in eV and the E adsorption , ΔH adsorption , ΔG adsorption , E HLG , q ( e ) and τ ( sec ) of Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine, V-Al 38 N 38 -Mechlorethamine nanocages complexes in eV. PW91PW91/6-311+G (2d, 2p) M06-2X/cc-pVQZ Nanocages E adoption E HLG E cohesive E adoption E HLG E cohesive C 76 ------ 2.60 -7.94 ------ 2.63 -7.87 Al 38 N 38 ------ 2.26 -8.26 ------ 2.29 -8.19 Si 76 ------ 2.08 -8.51 ------ 2.11 -8.43 V-C 76 -4.26 2.35 -8.12 -4.20 2.40 -8.02 V-Al 38 N 38 -4.38 2.07 -8.32 -4.33 2.10 -8.25 V-Si 76 -4.51 1.89 -8.61 -4.46 1.94 -8.49 PW91PW91/6-311+G (2d, 2p) in gas phase Complexes E adsorption ΔH adsorption ΔG adsorption E HLG q ( e ) τ ( sec ) C 76 -Mechlorethamine ( a ) -2.50 -2.89 -2.85 3.64 0.372 45.38 Al 38 N 38 -Mechlorethamine ( c ) -2.64 -3.01 -2.97 3.34 0.390 48.14 Si 76 -Mechlorethamine ( i ) -2.70 -3.10 -3.06 3.26 0.400 49.10 V-C 76 -Mechlorethamine ( e ) -3.16 -3.56 -3.53 3.43 0.450 51.07 V-Al 38 N 38 -Mechlorethamine ( g ) -3.27 -3.67 -3.61 3.14 0.471 55.19 V-Si 76 -Mechlorethamine ( k ) -3.38 -3.80 -3.75 3.07 0.484 55.79 C 76 -Mechlorethamine ( b ) -2.45 -2.83 -2.79 3.68 0.366 44.47 Al 38 N 38 -Mechlorethamine ( d ) -2.59 -2.95 -2.91 3.38 0.385 47.18 Si 76 -Mechlorethamine ( j ) -2.65 -3.03 -2.99 3.30 0.394 48.12 V-C 76 -Mechlorethamine ( f ) -3.09 -3.49 -3.46 3.48 0.445 50.04 V-Al 38 N 38 -Mechlorethamine ( h ) -3.21 -3.60 -3.54 3.19 0.467 54.08 V-Si 76 -Mechlorethamine ( l ) -3.31 -3.72 -3.68 3.12 0.479 54.66 M06-2X/cc-pVQZ in gas phase Complexes E adsorption ΔH adsorption ΔG adsorption E HLG q ( e ) τ ( sec ) C 76 -Mechlorethamine ( a ) -2.43 -2.80 -2.76 3.76 0.353 43.12 Al 38 N 38 -Mechlorethamine ( c ) -2.56 -2.92 -2.88 3.45 0.371 45.73 Si 76 -Mechlorethamine ( i ) -2.62 -3.00 -2.96 3.37 0.380 46.65 V-C 76 -Mechlorethamine ( e ) -3.06 -3.46 -3.43 3.53 0.427 48.51 V-Al 38 N 38 -Mechlorethamine ( g ) -3.18 -3.56 -3.51 3.23 0.447 52.42 V-Si 76 -Mechlorethamine ( k ) -3.28 -3.69 -3.64 3.16 0.459 52.99 C 76 -Mechlorethamine ( b ) -2.38 -2.75 -2.71 3.81 0.350 42.26 Al 38 N 38 -Mechlorethamine ( d ) -2.50 -2.86 -2.82 3.49 0.366 44.82 Si 76 -Mechlorethamine ( j ) -2.56 -2.95 -2.90 3.41 0.376 45.72 V-C 76 -Mechlorethamine ( f ) -3.00 -3.38 -3.35 3.56 0.422 47.54 V-Al 38 N 38 -Mechlorethamine ( h ) -3.12 -3.49 -3.44 3.27 0.443 51.38 V-Si 76 -Mechlorethamine ( l ) -3.21 -3.61 -3.56 3.19 0.454 51.93 COSMO in water Complexes E adsorption ΔH adsorption ΔG adsorption E HLG q ( e ) τ ( sec ) C 76 -Mechlorethamine ( a ) -2.58 -2.97 -2.93 3.530 0.39 47.65 Al 38 N 38 -Mechlorethamine ( c ) -2.72 -3.11 -3.06 3.240 0.41 50.55 Si 76 -Mechlorethamine ( i ) -2.78 -3.19 -3.14 3.165 0.42 51.56 V-C 76 -Mechlorethamine ( e ) -3.25 -3.66 -3.62 3.320 0.47 53.62 V-Al 38 N 38 -Mechlorethamine ( g ) -3.36 -3.79 -3.71 3.040 0.50 57.95 Si 76 -Mechlorethamine ( j ) -3.47 -3.91 -3.85 2.973 0.51 58.57 C 76 -Mechlorethamine ( b ) -2.53 -2.91 -2.87 3.570 0.39 46.70 Al 38 N 38 -Mechlorethamine ( d ) -2.67 -3.04 -3.00 3.280 0.41 49.54 Si 76 -Mechlorethamine ( j ) -2.73 -3.12 -3.08 3.202 0.42 50.53 V-C 76 -Mechlorethamine ( f ) -3.19 -3.59 -3.55 3.350 0.47 52.55 V-Al 38 N 38 -Mechlorethamine ( h ) -3.30 -3.72 -3.63 3.090 0.49 56.79 V-Si 76 -Mechlorethamine ( l ) -3.41 -3.84 -3.77 3.011 0.50 57.40 In this study, to examine of electronic properties of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages and Mechlorethamine the gap energy (E HLG ) are calculated through the difference of energy of HOMO and LUMO orbitals [ 25 ] by theoretical methods: E HLG = E LUMO – E HOMO (3) Where the E HOMO and E LUMO are energies of HOMO and LUMO orbitals of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages and Mechlorethamine. The E HLG of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages and Mechlorethamine are stated in Table 1. When Si, C and AlN atoms of Si 76 , C 76 , Al 38 N 38 nanocages are replaced with V atoms the E HLG are reduced. Therefore, the V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages with lower E HLG than C 76 and Al 38 N 38 nanocages have higher potential and abilities to transfer electrons and interactions with Mechlorethamine. In V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages the V atoms are the important sites and suitable positions for transferring the electrons and charges to Mechlorethamine. 3.2. Adsorption of Mechlorethamine on nanocages In this study, to examine the abilities of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages for carrier of Mechlorethamine, the electronic properties and adsorption parameters of Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine complexes are calculated. The possible positions for adsorption of Mechlorethamine on Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages are investigated and structures of Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine complexes are presented in Fig. 1 . Here, adsorption energy (E adsorption ) values for Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine complexes are calculated in Table 1: E adsorption = E Mechlorethamine−nanocage – (E nanocage + E Mechlorethamine ) (4) Where, E nanocage , E Mechlorethamine−nanocage and E Mechlorethamine are total energy of nanocages (C 76 , Al 38 N 38 , V-C 76 , V-Al 38 N 38 ), Mechlorethamine and nanoacge-Mechlorethamine complexes (C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine) [ 26 – 28 ]. In this study, to investigate the stability of Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine complexes from thermodynamic view point, the thermodynamic indexes including the enthalpy change (ΔH) and Gibbs free energy (ΔG) are calculated. Here, ΔH and ΔG values for nanocage-Mechlorethamine complexes are calculated in Table 1: ΔG adsorption = G Mechlorethamine−nanocage – (G nanocage + G Mechlorethamine ) (5) ΔH adsorption = H Mechlorethamine−nanocage – (H nanocage + H Mechlorethamine ) (6) The G nanocage , G Mechlorethamine−nanocage and G Mechlorethamine are Gibbs free energy of nanocages (C 76 , Al 38 N 38 , V-C 76 , V-Al 38 N 38 ), Mechlorethamine and nanoacge-Mechlorethamine complexes (C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine). Also, in this study the H nanocage , H Mechlorethamine−nanocage and H Mechlorethamine are enthalpy of nanocages, Mechlorethamine and nanoacge-Mechlorethamine complexes [ 29 ]. The Fig. 1 a to 1 k are presented the structures of possible nanoacge-Mechlorethamine complexes (Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine). The geometries of metal doped nanocages (V-C 76 and V-Al 38 N 38 ) after adsorption of Mechlorethamine are changed and there are strong interactions between atoms of Mechlorethamine with V atoms of V-C 76 and V-Al 38 N 38 . The Mechlorethamine are adsorbed on surfaces of V sites of metal doped nanocages and about V-Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine the Mechlorethamine has week interaction with C and AlN atoms of C 76 and Al 38 N 38 . The calculated the suitable distances between the Mechlorethamine and Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages as drug delivers to achieve the best adsorption energy of drug-nanocage complexes (Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine) are reported in Fig. 1 . Results shown that for each drug-nanocage complexes (Si 76 -Mechlorethamine, C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine) the one reported distance between the Mechlorethamine and Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages can achieve the best adsorption energy of drug-nanocage complexes. The calculated E adsorption , ΔG adsorption and ΔH adsorption of nanoacge-Mechlorethamine complexes including the structures a to k are reported in Table 1. The all of E adsorption , ΔG adsorption and ΔH adsorption values are negative and so, adsorption of Mechlorethamine on surfaces of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 are spontaneous interactions and exothermic reactions. The calculated E HLG of nanoacge-Mechlorethamine complexes including the structures a to h by are reported in Table 1. The E HLG of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 after Mechlorethamine adsorption are changed, significantly. The Mechlorethamine has suitable effects on E HLG of C 76 , Al 38 N 38 , V-C 76 and V-Al 38 N 38 which is indicated the strong interactions between the Mechlorethamine and nanocages. The E HLG of V-Al 38 N 38 -Mechlorethamine are lower than V-C 76 -Mechlorethamine and also the Al 38 N 38 -Mechlorethamine has lower the E HLG than C 76 -Mechlorethamine. In this study, the recovery or desorption time (τ) as important index for Mechlorethamine delivery is calculated to predict the needed time to desorb the Mechlorethamine from Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages [ 30 ]. The τ index is exponentially associated to E adsorption and the high adsorption interactions of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 with Mechlorethamine are needed to high desorption time. The τ index is calculated in Table 1: τ = (1/ϑ) * exp (-E adsorption / KT) (7) Where, K is Boltzmann’s constant, T is temperature in Kelvin and ϑ is attempt frequency of nanoacge-Mechlorethamine complexes (C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine). Results indicated that, the τ index of V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine due to strong interactions between metal doped naonocages and Mechlorethamine are higher than C 76 -Mechlorethamine and Al 38 N 38 -Mechlorethamine. The τ index of V-Si 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine are higher than V-C 76 -Mechlorethamine and also the Al 38 N 38 -Mechlorethamine has higher the τ index than C 76 -Mechlorethamine. In this study, results indicated that V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine have lower E HLG values, higher E adsorption and ΔG adsorption values and also have higher the recovery or desorption time than Al 38 N 38 -Mechlorethamine and C 76 -Mechlorethamine. Finally, through examined parameters including the E adsorption ΔG adsorption and τ index it can be concluded the V-Al 38 N 38 and V-C 76 have high potential to Mechlorethamine adsorption and V-Al 38 N 38 and V-C 76 are acceptable nanocages to Mechlorethamine carry and delivery of Mechlorethamine. 3.3. Solvent effects on Mechlorethamine adsorption on nanocages In this study, effects solvent is examined on Mechlorethamine adsorption on Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages. Here, the E adsorption , ΔG adsorption and ΔH adsorption values of nanoacge-Mechlorethamine complexes (C 76 -Mechlorethamine, Al 38 N 38 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine) are calculated. The calculated E HLG , q and τ index of interactions of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 with Mechlorethamine including the structures a to k by are calculated in water and results are reported in Table 1. In water, all calculated E adsorption , ΔG adsorption and ΔH adsorption values are negative similar to gas phase which is shown interactions of Mechlorethamine with Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages are exothermic reactions. The E adsorption , ΔG adsorption and ΔH adsorption values of V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine are more negative than C 76 -Mechlorethamine and Al 38 N 38 -Mechlorethamine in water. Also the Al 38 N 38 has more negative E adsorption , ΔG adsorption and ΔH adsorption values than C 76 to Mechlorethamine adsorption in water. The water as polar solvent is increased and improved the interactions of Mechlorethamine with nanocages. 4. Conclusions The Mechlorethamine adsorption on Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages are calculated. The V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages with lower E HLG than Si 76 , C 76 and Al 38 N 38 nanocages have higher potential to transfer electrons to Mechlorethamine. In V-Si 76 , V-C 76 , V-Al 38 N 38 nanocages the V atoms are the important sites for transferring the electrons and charges to Mechlorethamine. The calculated E adsorption , ΔG adsorption and ΔH adsorption values for nanocages-Mechlorethamine complexes are negative and Mechlorethamine adsorption on nanocages are spontaneous interactions and exothermic reactions. The E adsorption , ΔG adsorption and ΔH adsorption values of V doped nanocages are more negative than nanocages. Results indicated that, the τ index of V-Si 76 -Mechlorethamine, V-C 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine are higher than C 76 -Mechlorethamine and Al 38 N 38 -Mechlorethamine. The nanocages-Mechlorethamine in water have lower E HLG than gas phase. In water the τ index of V-Si 76 -Mechlorethamine and V-Al 38 N 38 -Mechlorethamine are higher than V-C 76 -Mechlorethamine. Finally, the results demonstrated that the V-Si 76 and V-Al 38 N 38 is acceptable nanocage to Mechlorethamine carry with high performance. Declarations Acknowledgment : The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through the large research group program under grant number (R.G.P.02/519/44). Funding: Not applicable Conflicts of interest/Competing interests: Not applicable Availability of data and material: Not applicable Code availability: Not applicable Authors' contributions: Shereen M. Mekkey: Conceptualization, Methodology, Software, F. Al-dolaimy: Formal analysis, Investigation Resources, Uday Abdul-Reda Hussein: Software, Validation, Writing - Original Draft, Shahad Mohammed Dhiaa Younis: Writing - Original Draft, Writing - Review & Editing, Abed J. Kadhim: Validation, Formal analysis, Investigation Resources, Mustafa Wathiq Abdul Kareem: Writing - Review & Editing, Visualization. Data Curation, Noor Kadhim Abed: Validation, Formal analysis, Investigation Resources, Mohammed Asiri: Validation, Validation, Formal analysis, Safa Alkhayyat: Conceptualization, Methodology, Software, Visualization, Ali Hashiem Alsalamy; Conceptualization, Methodology, Data Curation, Software. Consent to participate: I confirmed Consent for publication: I confirmed References Bodin J, Gateau J (2022) ACS Appl Mater Interfaces 14:40501–40512 Min Sun T, Wang YC (2022) ACS Nano 16:9183–9194 Li M, Gao Z, Cui J (2022) Langmuir 38:6780–6785 Kei Nishida Shin-nosuke, Nishimura (2022) Biomacromolecules 23:1569–1580 Yanfei Liu N, Wen (2022) Mol Pharm 19:805–818 Chen T (2021) J Chem Theory Comput 17:7850–7861 Julian Grundler K, Shin (2021) ACS Nano 15:16118–16129 Ma X, Yang X (2021) Langmuir 37 , 11688–11694 Marie-Paule Pileni (2021) J Phys Chem C 125:20143–20156 Song J, Ju Y (2021) ACS Nano 15:10025–10038 Peilin Gu B, Chen (2021) ACS Appl Mater Interfaces 13:19660–19667 Hyungjun Kim SA, Yuk (2021) ACS Nano 15:4576–4593 Xianyu Song J, Ma (2021) ACS Appl Mater Interfaces 13:123–134 Mhd Anas Tomeh, Zhao X (2020) Mol Pharm 17:4421–4434 Bautista M, Arriagada D, Shakerzadeh E, Anota E (2022) J Mol Liquids 355:118980 Gholami A, Shakerzadeh E, Bautista M (2023) Inorg Chem Commun 148:110326 Gholami A, Shakerzadeh E, Anota E (2023), Polyhedron . 232, 116295 Chen Y, Zhang X-H (2020) ACS Nano 14:3640–3650 Yun, Liu (2020) Ind Eng Chem Res 59:4134–4149 Zijian Zhou Z, Shen (2020) ACS Appl Bio Mater 3:107–120 Klamt A, Schüürmann G (1993) J Chem Soc Perkin Trans 2:799–805 Hajime H, Minoru S, Yoshio I (1987) J Chem Phys 87:1107–1115 Klamt A, Moya C, Palomar J (2015) J Chem Theory and Comput 11:4220–4225 Maparu AK, Singh P (2022) Nanotechnology 33:495102 Ankur Sood A, Gupta (2022) Carbohydr Polym 294:119833 Lijun, Liu (2022) Int J Biol Macromol 218:568–579 Wissam Farhat V, Yeung (2022) Biomaterials Sci 10:5391–5429 Parra-Nieto J (2022) Adv Mater Interfaces 54:2201356 Jinsol, Choi (2022) J Ind Eng Chem 113:283–292 Yun Liu G, Yang (2022) Small 18:2106580 Additional Declarations No competing interests reported. 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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-3121816","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":215572016,"identity":"10b2f928-a4ab-4a9d-813a-8f4a6eef7369","order_by":0,"name":"Shereen M. Mekkey","email":"","orcid":"","institution":"Al- Mustaqbal University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Shereen","middleName":"M.","lastName":"Mekkey","suffix":""},{"id":215572017,"identity":"5437b94c-af6e-4f72-a5d0-ffdaeddade53","order_by":1,"name":"F. Al-dolaimy","email":"","orcid":"","institution":"Al-Zahraa University for Women","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"F.","middleName":"","lastName":"Al-dolaimy","suffix":""},{"id":215572018,"identity":"5b3dcaae-3f3f-42d8-912e-dc83092dfdaa","order_by":2,"name":"Abdul-Reda Uday Hussein","email":"","orcid":"","institution":"University of Al-Ameed","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Abdul-Reda","middleName":"Uday","lastName":"Hussein","suffix":""},{"id":215572019,"identity":"5ae8caad-ad28-4afd-b0b5-e94cbc9a600a","order_by":3,"name":"Shahad Mohammed Dhiaa Younis","email":"","orcid":"","institution":"Al-Noor University College","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Shahad","middleName":"Mohammed Dhiaa","lastName":"Younis","suffix":""},{"id":215572020,"identity":"f8abc4e0-eb44-41cb-a74e-1d0c1e2cb397","order_by":4,"name":"Abed J. Kadhim","email":"","orcid":"","institution":"Al-Nisour University College","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Abed","middleName":"J.","lastName":"Kadhim","suffix":""},{"id":215572021,"identity":"4517619f-8724-4f69-a51c-1e25e17e121e","order_by":5,"name":"Mustafa Wathiq Abdul Kareem","email":"","orcid":"","institution":"Al-Hadi University College","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Mustafa","middleName":"Wathiq Abdul","lastName":"Kareem","suffix":""},{"id":215572022,"identity":"3111e59e-1057-4acb-a44e-ea0eacdcee97","order_by":6,"name":"Noor Kadhim Abed","email":"","orcid":"","institution":"National University of Science and Technology","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Noor","middleName":"Kadhim","lastName":"Abed","suffix":""},{"id":215572023,"identity":"82ca8aeb-9488-4e58-ba8c-de1220f1bfdb","order_by":7,"name":"Mohammed Asiri","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABEklEQVRIiWNgGAWjYFACHjDJ2ABCCQY2PPLsDWxAAQkZBmaitBSkyRn2HABr4SFCCwh8OGzMcCOBDSGOBei29x78dDPHRra//3DbhwcGzImNMx8/e3SjxoKHgZ33ATYtZmfOJUvnbksznnEjsXlGggFbYrt0mrlxzjGQw9gNsGq5kWMA1HI4seEGYzPQ+zyJjbNz2KRz2EBa2LA6DKjF+Hfutv+J888fBGmRSGy4eQao5R9eLWZAWw4kbjiQCNJiAPQ+D5t0bhseLWfOmFnnbks23ngDrCUBGMhpQEP6JHjYcGk53mN8O3ebney888cfM/748x8YlYefSed8q5Pj5z+GVQsegN2OUTAKRsEoGAXEAABfDl2uerMFfQAAAABJRU5ErkJggg==","orcid":"","institution":"King Khalid University","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Mohammed","middleName":"","lastName":"Asiri","suffix":""},{"id":215572025,"identity":"27fd8a55-bd16-492f-932e-1781a0389fe0","order_by":8,"name":"Safa Alkhayyat","email":"","orcid":"","institution":"the Islamic University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Safa","middleName":"","lastName":"Alkhayyat","suffix":""},{"id":215572027,"identity":"5965f2b8-0722-4520-872c-64ce667c9871","order_by":9,"name":"Ali Hashiem Alsalamy","email":"","orcid":"","institution":"Imam Ja’afar Al‐Sadiq University","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Ali","middleName":"Hashiem","lastName":"Alsalamy","suffix":""}],"badges":[],"createdAt":"2023-06-28 19:44:19","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-3121816/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3121816/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":39813600,"identity":"8e737dff-4531-41fe-9a59-9b217a6d99ea","added_by":"auto","created_at":"2023-07-10 17:41:20","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":440969,"visible":true,"origin":"","legend":"\u003cp\u003eStructures of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38 \u003c/sub\u003enanocages and Mechlorethamine and structures of Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine\u003csub\u003e \u003c/sub\u003enanocages complexes.\u003c/p\u003e","description":"","filename":"1.png","url":"https://assets-eu.researchsquare.com/files/rs-3121816/v1/731719d2b969cd9c5b913fea.png"},{"id":40090756,"identity":"3346e23a-5aef-4c5a-aec0-a1c20677b110","added_by":"auto","created_at":"2023-07-16 15:44:38","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1012121,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3121816/v1/03f006d0-7132-4a44-bb0c-6617542da735.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages","fulltext":[{"header":"1. Introduction","content":"\u003cp\u003eIn recent years, the Mechlorethamine has been used as anticancer drug to treat various types of cancers such as prostate, gastric, colorectal and breast cancers [\u003cspan additionalcitationids=\"CR2\" citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e]. The Mechlorethamine is joined to DNA and it is averted the duplication of cancer cells in body [\u003cspan additionalcitationids=\"CR5\" citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR6\" class=\"CitationRef\"\u003e6\u003c/span\u003e]. In recent years, the potential of nanostructures for delivery of cancer drugs have been examined [\u003cspan additionalcitationids=\"CR9\" citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eIn recent years, the utilization of nanomaterials including the metal doped nanocages as acceptable materials has been increased because these metal doped nanocages have unique chemical and physical properties [\u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e, \u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e]. The metal doped nanocages due to structural stability, suitable sensitivity to drugs, unique globular shape are stable candidates to ransfer the various types of cancer drugs [\u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e, \u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eBautista et al. [\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e] have examined the interactions of acetylsalicylic acid with boron nitride nanostructures by calculation methods and they have demonstrated that the adsorption of acetylsalicylic acid on boron nitride nanostructures complexes is chemical type and it is suitable for drug delivery [\u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eShakerzadeh et al. [\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e] have examined the adsorption of pristine and metal-encapsulated fullerenes toward the hydroxyurea and nitrosourea anticancer drugs by theoretical methods and they have provided the novel insights for developing the boron nitride nanostructures as drug delivers by calculation methods [\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eGholami et al. [\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e] have examined potential of pristine and metal-encapsulated fullerenes in delivery of β-lapachone anticancer drug by theoretical models ad they have demonstrated that the β-lapachone anticancer drug can deliver with B\u003csub\u003e36\u003c/sub\u003eN\u003csub\u003e36\u003c/sub\u003e nanocage [\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eIn this study, the adsorption of Mechlorethamine as anticancer drug on metal doped nanocages are investigated. The recovery time for complexes of Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine are examined to predict the properties of interactions of nanocages with Mechlorethamine drug.\u003c/p\u003e"},{"header":"2. Computational details","content":"\u003cp\u003eIn this work, the structures of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e and complexes of Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine are optimized by PW91PW91/6-311\u0026thinsp;+\u0026thinsp;G (2d, 2p) model and M06-2X/cc-pVQZ model in GAMESS software [\u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e, \u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]. The adsorption parameters, charge transfers, bond gap energy and recovery time of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e and Mechlorethamine are calculated [\u003cspan additionalcitationids=\"CR22\" citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eIn this study we calculated all frequencies of optimized structures including the nanocages (Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e), metal doped nanocages (V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e), drug (Mechlorethamine), nanocage-drug complexes and metal doped nanocages-drug complexes by PW91PW91/6-311\u0026thinsp;+\u0026thinsp;G (2d, 2p) model and M06-2X/cc-pVQZ model in order to confirm these optimized structures are real structures [\u003cspan additionalcitationids=\"CR20 CR21 CR22\" citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eIn this study, all positions for doping the Vanadium atoms on Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages are examined, Results shown that when the Vanadium atoms in Si and C nanocages (Si\u003csub\u003e76\u003c/sub\u003e and C\u003csub\u003e76\u003c/sub\u003e) are doped in two front C and Si atoms the most stable nanocages (V-Si\u003csub\u003e76\u003c/sub\u003e and V-C\u003csub\u003e76\u003c/sub\u003e) from thermodynamic view point are produced (structures Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e). Results indicated that when the Vanadium atoms in AlN nanocage (Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e) are doped in two front Al and N atoms the most stable nanocages (V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e) from thermodynamic view point are produced (structures Fig.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e).\u003c/p\u003e \u003cp\u003e \u003c/p\u003e \u003cp\u003eIn this studym we considered all possible charge ions of Vanadium including the V\u003csup\u003e+\u0026thinsp;2\u003c/sup\u003e and V\u003csup\u003e+\u0026thinsp;3\u003c/sup\u003e ions. Results shown that in the V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages the Vanadium in V\u003csup\u003e+\u0026thinsp;3\u003c/sup\u003e, V\u003csup\u003e+\u0026thinsp;2\u003c/sup\u003e and V\u003csup\u003e+\u0026thinsp;3\u003c/sup\u003e ions have the most stable nanostructures, respectively. Results indicated that in the V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine the Vanadium in charge ions of V\u003csup\u003e+\u0026thinsp;2\u003c/sup\u003e, V\u003csup\u003e+\u0026thinsp;3\u003c/sup\u003e and V\u003csup\u003e+\u0026thinsp;3\u003c/sup\u003e have the most stable nanostructures, from thermodynamic viewpoints.\u003c/p\u003e \u003cp\u003eIn this study, the COSMO (COnductor-like Screening MOdel) model is used for examination the effects of water as polar solvent for examination the potential of silicon, carbon and aluminum nitride nanocages (Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e) as drug delivery of Mechlorethamine as anticancer drug [\u003cspan additionalcitationids=\"CR22\" citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e].\u003c/p\u003e"},{"header":"3. Results and discussions","content":"\u003cdiv id=\"Sec4\" class=\"Section2\"\u003e\n \u003ch2\u003e3.1. Structural properties of nanocages\u003c/h2\u003e\n \u003cp\u003eIn this section, Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages and Mechlorethamine are optimized. The optimized structures of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e and Mechlorethamine are presented in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003e.\u003c/p\u003e\n \u003cp\u003eThe adoption energy (E\u003csub\u003eadoption\u003c/sub\u003e) values of V atoms on C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages are examined:\u003c/p\u003e\n \u003cp\u003eE\u003csub\u003eadoption\u003c/sub\u003e = E\u003csub\u003eV\u0026minus;C76\u003c/sub\u003e \u0026ndash; E\u003csub\u003eC76\u003c/sub\u003e \u0026ndash; E\u003csub\u003eV\u003c/sub\u003e and E\u003csub\u003eadoption\u003c/sub\u003e = E\u003csub\u003eV\u0026minus;Al38N38\u003c/sub\u003e \u0026ndash; E\u003csub\u003eAl38N38\u003c/sub\u003e \u0026ndash; E\u003csub\u003eV\u003c/sub\u003e (1)\u003c/p\u003e\n \u003cp\u003eWhere the E\u003csub\u003eV\u0026minus;C76\u003c/sub\u003e and E\u003csub\u003eV\u0026minus;Al38N38\u003c/sub\u003e are total energy of complexes of V with C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages and the E\u003csub\u003eV\u003c/sub\u003e is isolated energy of V atom and the E\u003csub\u003eC76\u003c/sub\u003e and E\u003csub\u003eAl38N38\u003c/sub\u003e are total energy of C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages.\u003c/p\u003e\n \u003cp\u003eThe E\u003csub\u003eadoption\u003c/sub\u003e of V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e are negative values and negative values of E\u003csub\u003eadoption\u003c/sub\u003e are shown that V atoms are adopted to Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e and therefore V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e are chemical and physical stable structures. The V atoms are formed the strong bonds with Si, C and AlN atoms of V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages.\u003c/p\u003e\n \u003cp\u003eHere, to investigate the structural stability of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages the cohesive energy [\u003cspan class=\"CitationRef\"\u003e24\u003c/span\u003e] is obtained:\u003c/p\u003e\n \u003cp\u003eE\u003csub\u003ecohesive\u003c/sub\u003e = (E\u003csub\u003eC76\u003c/sub\u003e \u0026ndash; 76*E\u003csub\u003eC\u003c/sub\u003e) / 76 and E\u003csub\u003ecohesive\u003c/sub\u003e = (E\u003csub\u003eAl38N38\u003c/sub\u003e \u0026ndash; 76*E\u003csub\u003eAlN\u003c/sub\u003e) / 76 (2)\u003c/p\u003e\n \u003cp\u003eResults shown that the E\u003csub\u003ecohesive\u003c/sub\u003e of C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e are negative values as reported in Table 1.\u003c/p\u003e\n \u003cp\u003e\u003cstrong\u003eTable 1.\u0026nbsp;\u003c/strong\u003eThe\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003eE\u003csub\u003eadoption\u003c/sub\u003e,\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003eE\u003csub\u003eHLG\u003c/sub\u003e and E\u003csub\u003ecohesive\u003c/sub\u003e of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u0026nbsp;\u003c/sub\u003enanocages in eV and\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003ethe\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003eE\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e, E\u003csub\u003eHLG\u003c/sub\u003e, q\u003csub\u003e\u0026nbsp;\u003c/sub\u003e(\u003cem\u003ee\u003c/em\u003e)\u003csub\u003e\u0026nbsp;\u003c/sub\u003eand \u0026tau; (\u003cem\u003esec\u003c/em\u003e) of Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine\u003csub\u003e\u0026nbsp;\u003c/sub\u003enanocages complexes in eV.\u003c/p\u003e\n \u003cp\u003e\u0026nbsp;\u003c/p\u003e\n \u003cdiv align=\"center\"\u003e\n \u003ctable border=\"1\" cellspacing=\"0\" cellpadding=\"0\" width=\"118%\"\u003e\n \u003ctbody\u003e\n \u003ctr\u003e\n \u003ctd width=\"65.8998646820027%\" colspan=\"4\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003ePW91PW91/6-311+G (2d, 2p)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"34.10013531799729%\" colspan=\"3\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eM06-2X/cc-pVQZ\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eNanocages \u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003c/strong\u003e\u003csub\u003eadoption\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eHLG\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003ecohesive\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003c/strong\u003e\u003csub\u003eadoption\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eHLG\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003ecohesive\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eC\u003csub\u003e76\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e------\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e2.60\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-7.94\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e------\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e2.63\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e-7.87\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAl\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e------\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e2.26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-8.26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e------\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e2.29\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e-8.19\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e------\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e2.08\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-8.51\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e------\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e2.11\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e-8.43\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-C\u003csub\u003e76\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-4.26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e2.35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\" valign=\"top\"\u003e\n \u003cp\u003e-8.12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e-4.20\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e2.40\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\" valign=\"top\"\u003e\n \u003cp\u003e-8.02\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-4.38\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e2.07\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\" valign=\"top\"\u003e\n \u003cp\u003e-8.32\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e-4.33\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e2.10\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\" valign=\"top\"\u003e\n \u003cp\u003e-8.25\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Si\u003csub\u003e76\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e-4.51\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e1.89\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-8.61\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e-4.46\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e1.94\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e-8.49\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"100%\" colspan=\"7\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003ePW91PW91/6-311+G (2d, 2p) in gas phase\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eComplexes\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eHLG\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eq (\u003cem\u003ee\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026tau; (\u003cem\u003esec\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eC\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ea\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.50\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.89\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.85\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.372\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e45.38\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAl\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ec\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.01\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.97\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.34\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.390\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e48.14\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ei\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.70\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.10\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.06\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.26\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.400\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e49.10\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ee\u003c/em\u003e)\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.16\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.53\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.43\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.450\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e51.07\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eg\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.27\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.61\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.14\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.471\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e55.19\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ek\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.38\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.80\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.75\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.07\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.484\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e55.79\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eC\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eb\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.45\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.83\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.79\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.68\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.366\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e44.47\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAl\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ed\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.95\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.91\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.38\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.385\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e47.18\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ej\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.65\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.03\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.99\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.30\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.394\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e48.12\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ef\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.09\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.49\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.46\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.48\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.445\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e50.04\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eh\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.21\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.60\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.54\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.19\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.467\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e54.08\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003el\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.31\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.72\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.68\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.479\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e54.66\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"100%\" colspan=\"7\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eM06-2X/cc-pVQZ in gas phase\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eComplexes\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eHLG\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eq (\u003cem\u003ee\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026tau; (\u003cem\u003esec\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eC\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ea\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.43\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.80\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.76\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.76\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.353\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e43.12\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAl\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ec\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.92\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.88\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.45\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.371\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e45.73\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ei\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.62\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.00\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.96\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.37\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.380\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e46.65\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ee\u003c/em\u003e)\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.06\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.46\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.43\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.53\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.427\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e48.51\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eg\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.18\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.51\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.23\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.447\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e52.42\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ek\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.28\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.69\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.64\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.16\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.459\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e52.99\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eC\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eb\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.38\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.75\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.71\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.81\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.350\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e42.26\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAl\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ed\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.50\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.86\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.82\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.49\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.366\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e44.82\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ej\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.95\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.90\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.376\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e45.72\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ef\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.00\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.38\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.35\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.422\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e47.54\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eh\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.49\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.44\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.27\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.443\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e51.38\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003el\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.21\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.61\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.56\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.19\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.454\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e51.93\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"100%\" colspan=\"7\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eCOSMO in water\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eComplexes\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003csub\u003eHLG\u003c/sub\u003e\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eq (\u003cem\u003ee\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003e\u0026tau; (\u003cem\u003esec\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eC\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ea\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.58\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.97\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.93\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.530\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.39\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e47.65\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAl\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ec\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.72\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.11\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.06\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.240\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e50.55\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ei\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.78\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.19\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.14\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.165\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.42\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e51.56\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ee\u003c/em\u003e)\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.25\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.66\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.62\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.320\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.47\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e53.62\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eg\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.36\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.79\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.71\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.040\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.50\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e57.95\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ej\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.47\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.91\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.85\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e2.973\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.51\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e58.57\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eC\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eb\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.53\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-2.91\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-2.87\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.570\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.39\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e46.70\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eAl\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ed\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.67\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.04\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.00\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.280\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e49.54\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eSi\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ej\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-2.73\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.12\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.08\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.202\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.42\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e50.53\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003ef\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.19\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.59\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.55\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.350\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.47\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e52.55\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine (\u003cem\u003eh\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.30\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.72\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.63\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.090\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.49\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e56.79\u003c/p\u003e\n \u003c/td\u003e\n \u003c/tr\u003e\n \u003ctr\u003e\n \u003ctd width=\"29.864864864864863%\" valign=\"top\"\u003e\n \u003cp\u003e\u003cstrong\u003eV-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine (\u003cem\u003el\u003c/em\u003e)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.027027027027026%\"\u003e\n \u003cp\u003e-3.41\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"12.297297297297296%\"\u003e\n \u003cp\u003e-3.84\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.621621621621621%\"\u003e\n \u003cp\u003e-3.77\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e3.011\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.486486486486486%\"\u003e\n \u003cp\u003e0.50\u003c/p\u003e\n \u003c/td\u003e\n \u003ctd width=\"11.216216216216216%\"\u003e\n \u003cp\u003e57.40\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\u0026nbsp;In this study, to examine of electronic properties of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages and Mechlorethamine the gap energy (E\u003csub\u003eHLG\u003c/sub\u003e) are calculated through the difference of energy of HOMO and LUMO orbitals [\u003cspan class=\"CitationRef\"\u003e25\u003c/span\u003e] by theoretical methods:\u003c/p\u003e\n \u003cp\u003eE\u003csub\u003eHLG\u003c/sub\u003e = E\u003csub\u003eLUMO\u003c/sub\u003e \u0026ndash; E\u003csub\u003eHOMO\u003c/sub\u003e (3)\u003c/p\u003e\n \u003cp\u003eWhere the E\u003csub\u003eHOMO\u003c/sub\u003e and E\u003csub\u003eLUMO\u003c/sub\u003e are energies of HOMO and LUMO orbitals of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages and Mechlorethamine.\u003c/p\u003e\n \u003cp\u003eThe E\u003csub\u003eHLG\u003c/sub\u003e of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages and Mechlorethamine are stated in Table\u0026nbsp;1. When Si, C and AlN atoms of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages are replaced with V atoms the E\u003csub\u003eHLG\u003c/sub\u003e are reduced. Therefore, the V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages with lower E\u003csub\u003eHLG\u003c/sub\u003e than C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages have higher potential and abilities to transfer electrons and interactions with Mechlorethamine. In V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages the V atoms are the important sites and suitable positions for transferring the electrons and charges to Mechlorethamine.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec5\" class=\"Section2\"\u003e\n \u003ch2\u003e3.2. Adsorption of Mechlorethamine on nanocages\u003c/h2\u003e\n \u003cp\u003eIn this study, to examine the abilities of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages for carrier of Mechlorethamine, the electronic properties and adsorption parameters of Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine complexes are calculated. The possible positions for adsorption of Mechlorethamine on Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages are investigated and structures of Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine complexes are presented in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003e.\u003c/p\u003e\n \u003cp\u003eHere, adsorption energy (E\u003csub\u003eadsorption\u003c/sub\u003e) values for Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine complexes are calculated in Table\u0026nbsp;1:\u003c/p\u003e\n \u003cp\u003eE\u003csub\u003eadsorption\u003c/sub\u003e = E\u003csub\u003eMechlorethamine\u0026minus;nanocage\u003c/sub\u003e \u0026ndash; (E\u003csub\u003enanocage\u003c/sub\u003e + E\u003csub\u003eMechlorethamine\u003c/sub\u003e) (4)\u003c/p\u003e\n \u003cp\u003eWhere, E\u003csub\u003enanocage\u003c/sub\u003e, E\u003csub\u003eMechlorethamine\u0026minus;nanocage\u003c/sub\u003e and E\u003csub\u003eMechlorethamine\u003c/sub\u003e are total energy of nanocages (C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e), Mechlorethamine and nanoacge-Mechlorethamine complexes (C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine) [\u003cspan class=\"CitationRef\"\u003e26\u003c/span\u003e\u0026ndash;\u003cspan class=\"CitationRef\"\u003e28\u003c/span\u003e].\u003c/p\u003e\n \u003cp\u003eIn this study, to investigate the stability of Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine complexes from thermodynamic view point, the thermodynamic indexes including the enthalpy change (\u0026Delta;H) and Gibbs free energy (\u0026Delta;G) are calculated. Here, \u0026Delta;H and \u0026Delta;G values for nanocage-Mechlorethamine complexes are calculated in Table\u0026nbsp;1:\u003c/p\u003e\n \u003cp\u003e\u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e = G\u003csub\u003eMechlorethamine\u0026minus;nanocage\u003c/sub\u003e \u0026ndash; (G\u003csub\u003enanocage\u003c/sub\u003e + G\u003csub\u003eMechlorethamine\u003c/sub\u003e) (5)\u003c/p\u003e\n \u003cp\u003e\u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e = H\u003csub\u003eMechlorethamine\u0026minus;nanocage\u003c/sub\u003e \u0026ndash; (H\u003csub\u003enanocage\u003c/sub\u003e + H\u003csub\u003eMechlorethamine\u003c/sub\u003e) (6)\u003c/p\u003e\n \u003cp\u003eThe G\u003csub\u003enanocage\u003c/sub\u003e, G\u003csub\u003eMechlorethamine\u0026minus;nanocage\u003c/sub\u003e and G\u003csub\u003eMechlorethamine\u003c/sub\u003e are Gibbs free energy of nanocages (C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e), Mechlorethamine and nanoacge-Mechlorethamine complexes (C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine). Also, in this study the H\u003csub\u003enanocage\u003c/sub\u003e, H\u003csub\u003eMechlorethamine\u0026minus;nanocage\u003c/sub\u003e and H\u003csub\u003eMechlorethamine\u003c/sub\u003e are enthalpy of nanocages, Mechlorethamine and nanoacge-Mechlorethamine complexes [\u003cspan class=\"CitationRef\"\u003e29\u003c/span\u003e].\u003c/p\u003e\n \u003cp\u003eThe Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003ea to \u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003ek are presented the structures of possible nanoacge-Mechlorethamine complexes (Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine). The geometries of metal doped nanocages (V-C\u003csub\u003e76\u003c/sub\u003e and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e) after adsorption of Mechlorethamine are changed and there are strong interactions between atoms of Mechlorethamine with V atoms of V-C\u003csub\u003e76\u003c/sub\u003e and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e. The Mechlorethamine are adsorbed on surfaces of V sites of metal doped nanocages and about V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine the Mechlorethamine has week interaction with C and AlN atoms of C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e.\u003c/p\u003e\n \u003cp\u003eThe calculated the suitable distances between the Mechlorethamine and Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages as drug delivers to achieve the best adsorption energy of drug-nanocage complexes (Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine) are reported in Fig.\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003e. Results shown that for each drug-nanocage complexes (Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine) the one reported distance between the Mechlorethamine and Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages can achieve the best adsorption energy of drug-nanocage complexes.\u003c/p\u003e\n \u003cp\u003eThe calculated E\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e and \u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e of nanoacge-Mechlorethamine complexes including the structures \u003cem\u003ea\u003c/em\u003e to \u003cem\u003ek\u003c/em\u003e are reported in Table\u0026nbsp;1. The all of E\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e and \u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e values are negative and so, adsorption of Mechlorethamine on surfaces of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e are spontaneous interactions and exothermic reactions.\u003c/p\u003e\n \u003cp\u003eThe calculated E\u003csub\u003eHLG\u003c/sub\u003e of nanoacge-Mechlorethamine complexes including the structures \u003cem\u003ea\u003c/em\u003e to \u003cem\u003eh\u003c/em\u003e by are reported in Table\u0026nbsp;1. The E\u003csub\u003eHLG\u003c/sub\u003e of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e after Mechlorethamine adsorption are changed, significantly. The Mechlorethamine has suitable effects on E\u003csub\u003eHLG\u003c/sub\u003e of C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e which is indicated the strong interactions between the Mechlorethamine and nanocages. The E\u003csub\u003eHLG\u003c/sub\u003e of V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine are lower than V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and also the Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine has lower the E\u003csub\u003eHLG\u003c/sub\u003e than C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine.\u003c/p\u003e\n \u003cp\u003eIn this study, the recovery or desorption time (\u0026tau;) as important index for Mechlorethamine delivery is calculated to predict the needed time to desorb the Mechlorethamine from Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages [\u003cspan class=\"CitationRef\"\u003e30\u003c/span\u003e]. The \u0026tau; index is exponentially associated to E\u003csub\u003eadsorption\u003c/sub\u003e and the high adsorption interactions of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e with Mechlorethamine are needed to high desorption time. The \u0026tau; index is calculated in Table\u0026nbsp;1:\u003c/p\u003e\n \u003cp\u003e\u0026tau; = (1/\u0026thetasym;) * exp (-E\u003csub\u003eadsorption\u003c/sub\u003e / KT) (7)\u003c/p\u003e\n \u003cp\u003eWhere, K is Boltzmann\u0026rsquo;s constant, T is temperature in Kelvin and \u0026thetasym; is attempt frequency of nanoacge-Mechlorethamine complexes (C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine). Results indicated that, the \u0026tau; index of V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine due to strong interactions between metal doped naonocages and Mechlorethamine are higher than C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine. The \u0026tau; index of V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine are higher than V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and also the Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine has higher the \u0026tau; index than C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine.\u003c/p\u003e\n \u003cp\u003eIn this study, results indicated that V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine have lower E\u003csub\u003eHLG\u003c/sub\u003e values, higher E\u003csub\u003eadsorption\u003c/sub\u003e and \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e values and also have higher the recovery or desorption time than Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine and C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine. Finally, through examined parameters including the E\u003csub\u003eadsorption\u003c/sub\u003e \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e and \u0026tau; index it can be concluded the V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e and V-C\u003csub\u003e76\u003c/sub\u003e have high potential to Mechlorethamine adsorption and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e and V-C\u003csub\u003e76\u003c/sub\u003e are acceptable nanocages to Mechlorethamine carry and delivery of Mechlorethamine.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec6\" class=\"Section2\"\u003e\n \u003ch2\u003e3.3. Solvent effects on Mechlorethamine adsorption on nanocages\u003c/h2\u003e\n \u003cp\u003eIn this study, effects solvent is examined on Mechlorethamine adsorption on Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages. Here, the E\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e and \u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e values of nanoacge-Mechlorethamine complexes (C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine) are calculated. The calculated E\u003csub\u003eHLG\u003c/sub\u003e, q and \u0026tau; index of interactions of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e with Mechlorethamine including the structures \u003cem\u003ea\u003c/em\u003e to \u003cem\u003ek\u003c/em\u003e by are calculated in water and results are reported in Table\u0026nbsp;1.\u003c/p\u003e\n \u003cp\u003eIn water, all calculated E\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e and \u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e values are negative similar to gas phase which is shown interactions of Mechlorethamine with Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages are exothermic reactions. The E\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e and \u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e values of V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine are more negative than C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine in water. Also the Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e has more negative E\u003csub\u003eadsorption\u003c/sub\u003e, \u0026Delta;G\u003csub\u003eadsorption\u003c/sub\u003e and \u0026Delta;H\u003csub\u003eadsorption\u003c/sub\u003e values than C\u003csub\u003e76\u003c/sub\u003e to Mechlorethamine adsorption in water. The water as polar solvent is increased and improved the interactions of Mechlorethamine with nanocages.\u003c/p\u003e\n\u003c/div\u003e"},{"header":"4. Conclusions","content":"\u003cp\u003eThe Mechlorethamine adsorption on Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages are calculated. The V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages with lower E\u003csub\u003eHLG\u003c/sub\u003e than Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages have higher potential to transfer electrons to Mechlorethamine. In V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e, V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages the V atoms are the important sites for transferring the electrons and charges to Mechlorethamine. The calculated E\u003csub\u003eadsorption\u003c/sub\u003e, ΔG\u003csub\u003eadsorption\u003c/sub\u003e and ΔH\u003csub\u003eadsorption\u003c/sub\u003e values for nanocages-Mechlorethamine complexes are negative and Mechlorethamine adsorption on nanocages are spontaneous interactions and exothermic reactions. The E\u003csub\u003eadsorption\u003c/sub\u003e, ΔG\u003csub\u003eadsorption\u003c/sub\u003e and ΔH\u003csub\u003eadsorption\u003c/sub\u003e values of V doped nanocages are more negative than nanocages. Results indicated that, the τ index of V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine, V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine are higher than C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine. The nanocages-Mechlorethamine in water have lower E\u003csub\u003eHLG\u003c/sub\u003e than gas phase. In water the τ index of V-Si\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e-Mechlorethamine are higher than V-C\u003csub\u003e76\u003c/sub\u003e-Mechlorethamine. Finally, the results demonstrated that the V-Si\u003csub\u003e76\u003c/sub\u003e and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e is acceptable nanocage to Mechlorethamine carry with high performance.\u003c/p\u003e"},{"header":"Declarations","content":"\u003cp\u003e\u003cstrong\u003eAcknowledgment\u003c/strong\u003e:\u003c/p\u003e\n\u003cp\u003eThe authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through the large research group program under grant number (R.G.P.02/519/44).\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eFunding:\u003c/strong\u003e Not applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eConflicts of interest/Competing interests:\u003c/strong\u003e Not applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAvailability of data and material:\u003c/strong\u003e Not applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eCode availability:\u003c/strong\u003e Not applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAuthors\u0026apos; contributions:\u003c/strong\u003e \u003cstrong\u003eShereen M. Mekkey:\u003c/strong\u003e Conceptualization, Methodology, Software,\u0026nbsp;\u003cstrong\u003eF. Al-dolaimy:\u003c/strong\u003e Formal analysis, Investigation Resources,\u0026nbsp;\u003cstrong\u003eUday Abdul-Reda Hussein:\u003c/strong\u003e Software, Validation, Writing - Original Draft,\u0026nbsp;\u003cstrong\u003eShahad Mohammed Dhiaa Younis:\u003c/strong\u003e Writing - Original Draft, Writing - Review \u0026amp; Editing,\u0026nbsp;\u003cstrong\u003eAbed J. Kadhim:\u003c/strong\u003e Validation, Formal analysis, Investigation Resources,\u0026nbsp;\u003cstrong\u003eMustafa Wathiq Abdul Kareem:\u003c/strong\u003e Writing - Review \u0026amp; Editing, Visualization. Data Curation,\u0026nbsp;\u003cstrong\u003eNoor Kadhim Abed:\u003c/strong\u003e Validation, Formal analysis, Investigation Resources,\u0026nbsp;\u003cstrong\u003eMohammed Asiri:\u003c/strong\u003e Validation, Validation, Formal analysis,\u0026nbsp;\u003cstrong\u003eSafa Alkhayyat:\u003c/strong\u003e Conceptualization, Methodology, Software, Visualization,\u0026nbsp;\u003cstrong\u003eAli Hashiem Alsalamy;\u003c/strong\u003e Conceptualization, Methodology, Data Curation, Software.\u0026nbsp;\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eConsent to participate:\u003c/strong\u003e I confirmed\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eConsent for publication:\u0026nbsp;\u003c/strong\u003eI confirmed\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\u003cli\u003e\u003cspan\u003eBodin J, Gateau J (2022) ACS Appl Mater Interfaces 14:40501\u0026ndash;40512\u003c/span\u003e\u003c/li\u003e \u003cli\u003e\u003cspan\u003eMin Sun T, Wang YC (2022) ACS Nano 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18:2106580\u003c/span\u003e\u003c/li\u003e\u003c/ol\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":"Cancer drug, Recovery time, Adsorption energy, Mechlorethamine, Nanocages, Solvent effect","lastPublishedDoi":"10.21203/rs.3.rs-3121816/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3121816/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe adsorption of Mechlorethamine on silicon, carbon and aluminum nitride (Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e\u003cb\u003e)\u003c/b\u003e nanocages are investigated. The effects of V adoption on potential of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages to delivery the Mechlorethamine are investigated. The adsorption energy, Gibbs free energy, recovery time, orbital gap energy, charge transfer of interactions of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e, Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e, V-Si\u003csub\u003e76\u003c/sub\u003e, V-C\u003csub\u003e76\u003c/sub\u003e and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages with Mechlorethamine are calculated. Results shown that the Si\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocage has higher potential to Mechlorethamine delivery than C\u003csub\u003e76\u003c/sub\u003e nanocage. The V adoption of nanocages can increase the interactions of Si\u003csub\u003e76\u003c/sub\u003e, C\u003csub\u003e76\u003c/sub\u003e and Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e nanocages with Mechlorethamine and their abilities to drug delivery. Finally, results are demonstrated that the V-Si\u003csub\u003e76\u003c/sub\u003e and V-Al\u003csub\u003e38\u003c/sub\u003eN\u003csub\u003e38\u003c/sub\u003e are acceptable nanocages to delivery of Mechlorethamine with high performance.\u003c/p\u003e","manuscriptTitle":"Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2023-07-10 17:41:16","doi":"10.21203/rs.3.rs-3121816/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":"c2550ba5-b135-49bf-84dc-f3cf91215f88","owner":[],"postedDate":"July 10th, 2023","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2023-07-16T15:44:26+00:00","versionOfRecord":[],"versionCreatedAt":"2023-07-10 17:41:16","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-3121816","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-3121816","identity":"rs-3121816","version":["v1"]},"buildId":"WrCJVZZCHTDjtuVLN7oU0","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}