Molecular docking and DFT studies of a series of tetrazole derivatives and computational studies of Fe3O4@Phenyl phosphate creatine

Abstract

The synthesis of tetrazoles by Fe3O4@Phenyl phosphate creatine as a catalyst has been reported previously. In this article, the optimized geometry of the tetrazole derivatives and Fe3O4@Phenyl phosphate creatine have been computed with the help of density functional theory (DFT). The detailed interpretations of HOMO–LUMO and molecular electrostatic potential surfaces on the tetrazole derivatives and Fe3O4@Phenyl phosphate creatine were carried out at the B3LYP/6–31+G(d) level of theory that are useful tools for molecular stability prediction. Finally, molecular docking was used as an effective method to describe the biological activity of tetrazole derivatives.