Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
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Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methodsData de publicació
2020-06-25Editor
Royal Society of ChemistryCita bibliogràfica
ŚWIDEREK, Katarzyna; MOLINER, Vicent. Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M pro by QM/MM computational methods. Chemical Science, 2020, vol. 11, no 39, p. 10626-10630.Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
https://pubs.rsc.org/hy/content/articlehtml/2020/sc/d0sc02823aVersió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
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. ... [+]
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 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. [-]
Entitat finançadora
Ministerio de Ciencia, Innovación y Universidades, Spain | Generalitat Valenciana | Universitat Jaume I | MINECO
Codi del projecte o subvenció
PGC2018-094852-B-C21 | SEJI/2020/007 | AICO/2019/195 | UJI-A2019-04 | IJCI-2016-27503
Títol del projecte o subvenció
Juan de la Cierva – Incorporación contract
Drets d'accés
This journal is © The Royal Society of Chemistry 2020. All publication charges for this article have been paid for by the Royal Society of Chemistry
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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