Computational Quantum Chemical Study, Insilco ADMET, and Molecular Docking Study of 2-Mercapto Benzimidazole

Abstract

The title compound 2-mercapto benzimidazole (MBI) was deliberated optimal structure, data were calculated using the density functional theory (DFT) B3LYP method on 6-311++G (d, p) basis set. The structural parameters were derived from geometry optimization and compared with experimental parameters. The HOMO and LUMO energies are calculated for the title molecule. NBO analysis was carried out to identify the internal molecular electronic interactions and their stabilizing energies. The DFT has been used to deduce the properties like polarizability (α), dipole moment (μ), and first hyperpolarizability (β). Electrostatic potential plotting with iso-surface plot (MESP) and the mappings of electron density with molecular electrostatic potential has been constructing for the concept of charge distribution in molecules as the sites of nucleophilic reactions and electrophilic effect. Header compound has greater drug-likeness and ADMET proficiency. Molecular docking simulations have been analyzed to identify the binding affinity of the title compound with Covid-19 protein (5R7Y).