A Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12 Nanocages

Abstract

The present study aims to investigate the potential and capability of Zinc-Oxide nanocage and aluminum phosphide nanocage to detect and adsorb ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl) phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we selected seven stable locations for BMSF-BENZ to be adsorbed on the surface of these nanocages. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory. Then from optimized structures, the Quantum theory of atom in the molecule (QTAIM), Reduced density gradient (RDG) Analysis, and Molecular Orbital Analysis (MO) were performed. The results showed that the reaction of BMSF-BENZ with the nanocages was highly exothermic, indicating the high chemical adsorption of the new complexes. The adsorption energies on the ZnO nanocage were higher than those of AlP for all the investigated active atoms in the drug complex, where the adsorption energies were (-28.20, -37.86, -27.36, -23.59, -30.30, -42.55, and -32.49) Kcal/mol, and (-17.03, -28.30, -15.45, -16.70, -18.22, -18.35, and -18.64) Kcal/mol for ZnO and Al-P nanocages respectively. Topology analyses such as QTAIM and NCI/RDG indicate that the interactions between the BMSF-BENZ drug and the surface of the ZnO nanocage are more substantial than those of the AlP nanocage. The results of the obtained charge, the total density of states (TDOS), and molecular orbital-boundary analysis confirm a characteristic orbital hybridization upon adsorption of BMSF-BENZ, indicating the potential application of AlP as a biochemical adsorbent for BMSF-BENZ. Nevertheless, ZnO nanocage could be a candidate for drug delivery applications.