Journal
CHEMICAL SCIENCE
Volume 11, Issue 39, Pages 10626-10630Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0sc02823a
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Funding
- Spanish Ministerio de Ciencia, Innovacion y Universidades [PGC2018-094852-B-C21]
- Spanish Ministerio de Ciencia e Innovacion [PID2019107098RJ-I00]
- Generalitat Valenciana [AICO/2019/195, SEJI/2020/007]
- Universitat Jaume I [UJIA2019-04]
- MINECO [IJCI-2016-27503]
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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.
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