The DFT and in-silico analysis of 2,2′-((1e,1′e)-((3,3′-dimethyl-[1,1′-biphenyl]−4,4′ diyl)bis(azanylylidene))bis(methanylylidene))diphenol molecule

Abstract

In this study, crystallographic, molecular geometry, surfaces (MEP, Hirshfeld and Frontiers Orbitals-HOMO and LUMO), molecular docking with carbonic anhydrase II-5AML protein, drug-likeness, ADME and vibrational assignment analyses of the molecule were studied in detail and the results were carefully analyzed. The theoretical studies were carried out in DFT/B3LYP/6–311++G(d,p) quantum chemical method and basis set with the Gaussian 09 W package program. Potential energy distributions (PED) were used in conjunction with the VEDA 4 tool to get the vibrational assignments of the title chemical with %10 precision. In solid phase, the FT-IR experimental spectrum was collected at 4000–400 cm−1. Due to the affinity and binding energy of the title molecule to protein active sites, the results showed that our molecule is a potent potential inhibitor of carbonic anhydrase II.