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Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M^pro by QM/MM computational methods.

ABSTRACT: SARS-CoV-2 M^pro is one of the enzymes essential for the replication process of the virus responsible for 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 that of other cysteine proteases. Our predictions, which are in agreement with some recently published experimental data, can be used to guide the design of COVID-19 antiviral compounds with clinical potential.

SUBMITTER: Swiderek K

PROVIDER: S-EPMC8162313 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods.

Świderek Katarzyna K Moliner Vicent V

Chemical science 20200625 39

SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible for 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 that of other cysteine proteases. Our ...[more]

PMID: 34094317

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