Dft calculations and in silico study of chlorogenic, ellagic and quisqualic acids as potential inhibitors of sars-cov-2 main protease mpro

Abstract

In the present work, at first, density functional theory calculations were performed to investigate the molecular structure of the Chlorogenic, Ellagic, and Quisqualic acids by CAMB3LYP/MidiX level of theory. A detail of quantum molecular descriptors of the title compounds such as ionization potential (IP) and Electron Affinities (EA), Hardness (η), Softness (S), Electronegativity (), Electrophilic Index (), Electron Donating Power (-), Electron Accepting Power (+) and Energy Gap (Eg) have been calculated. Pharmacokinetic properties of the title compounds and their bioactivity were investigated. In the following, a molecular docking study was carried out to screen for an effective available compound that may work as a strong inhibitor for the SARS-CoV-2 main protease Mpro. The binding energy between SARS-CoV-2 main protease Mpro and title organic acids showed a good binding affinity. Therefore, the Chlorogenic, Ellagic, and Quisqualic acids can be used for potential application against the SARS-CoV-2 main protease Mpro.