A comparative density functional theory study of BMSF-BENZ chemisorption on Zn12O12, Al12P12 nanocages

In this paper, density functional theory (DFT) study was applied to the absorption of BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3 (methylsulfonyl)phenyl]methyl)}-2-[4-(propane-2)) yl)phenyl]-1H-1,3-benzothiazole) used for treatment Osteoporosis, on surfaces two types nanocages Zn12O12 and Al12P12. The results showed that interaction with highly exothermic, indicating high chemical adsorption new complexes. energies ZnO nanocage were higher than those AlP all active atoms investigated drug compound (Br, N8, N9, N58, O35, O42, S).Topology analyses such as QTAIM NCI/RDG indicate interactions between surface are more substantial nanocage. obtained charge, total states (TDOS), boundary molecular orbital analysis confirm a characteristic hybridization upon BMSF-BENZ, potential application biochemical adsorbent BMSF-BENZ. However, is candidate delivery applications.