The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

The inhibition mechanism of the main protease (M<sup>pro</sup>) of SARS-CoV-2 by ebselen (EBS) and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3(2H)-one ring (EBS-OH) was studied by using a density functional level of theory. Preliminary molecular dynamics simu...

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Bibliographic Details
Main Authors:	Angela Parise, Isabella Romeo, Nino Russo, Tiziana Marino
Format:	Article
Language:	English
Published:	MDPI AG 2021-09-01
Series:	International Journal of Molecular Sciences
Subjects:	SARS-CoV-2 main protease DFT inhibition mechanism Se–S covalent bond potential energy surface
Online Access:	https://www.mdpi.com/1422-0067/22/18/9792

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