This article is cited in 14 papers

Communications

Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors

V. S. Stroylov^a, I. Svitanko<sup>ab

a</sup> N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b National Research University Higher School of Economics (HSE University), Moscow, Russian Federation

Abstract: Identification of disulfiram and neratinib as putative covalent inhibitors of SARS-CoV-2 virus main protease M^pro by a combination of ‘on-top docking’ procedure, expert evaluation of potential hits and molecular dynamics is reported herein. This finding shows the importance of further development of virtual screening add-ons.

Keywords: SARS-CoV-2, molecular dynamics, main protease M^pro, molecular docking, neratinib, disulfiram.

Language: English

DOI: 10.1016/j.mencom.2020.07.004

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