Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods.

13 May 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible of the COVID-19 pandemic. This work is focused on exploring its proteolysis reaction by means of QM/MM methods. The resulting free energy landscape of the process provides valuable information on the species appearing along the reaction path and suggests that the mechanism of action of this enzyme, taking place in four steps, slightly differs from other cysteine proteases. Our predictions, supported by the agreement with some recently published experimental data, can be used to guide the design of COVID-19 antiviral compounds with clinical potential.

Keywords

SARS-CoV-2 Mpro
COVID-19
proteolysis
QM/MM
MD
Free Energy Landscape
Cysteine protease

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.