DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease

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Shahab S, Sheikhi M, Alnajjar R, Saud SA, Khancheuski M, Strogova A.

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J Mol Struct. 2021 Mar 15;1228:129461. doi: 10.1016/j.molstruc.2020.129461. Epub 2020 Oct 17.

Abstract

Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies. CI Р© 2020 Elsevier B.V. All rights reserved.

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Link/DOI: 10.1016/j.molstruc.2020.129461