Universidad Peruana Cayetano Heredia

Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 M(pro) Protease through Virtual Screening.

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dc.contributor.author Rubio-Martínez, Jaime
dc.contributor.author Jiménez-Alesanco, Ana
dc.contributor.author Ceballos-Laita, Laura
dc.contributor.author Ortega-Alarcón, David
dc.contributor.author Vega, Sonia
dc.contributor.author Calvo, Cristina
dc.contributor.author Benítez, Cristina
dc.contributor.author Abian, Olga
dc.contributor.author Velázquez-Campoy, Adrián
dc.contributor.author Thomson Okatsu, Timothy M.
dc.contributor.author Granadino-Roldán, José Manuel
dc.contributor.author Gómez-Gutiérrez, Patricia
dc.contributor.author Pérez, Juan J.
dc.date.accessioned 2022-02-01T21:18:26Z
dc.date.available 2022-02-01T21:18:26Z
dc.date.issued 2021
dc.identifier.uri https://hdl.handle.net/20.500.12866/11265
dc.description.abstract SARS-CoV-2 is a type of coronavirus responsible for the international outbreak of respiratory illness termed COVID-19 that forced the World Health Organization to declare a pandemic infectious disease situation of international concern at the beginning of 2020. The need for a swift response against COVID-19 prompted to consider different sources to identify bioactive compounds that can be used as therapeutic agents, including available drugs and natural products. Accordingly, this work reports the results of a virtual screening process aimed at identifying antiviral natural product inhibitors of the SARS-CoV-2 M(pro) viral protease. For this purpose, ca. 2000 compounds of the Selleck database of Natural Compounds were the subject of an ensemble docking process targeting the M(pro) protease. Molecules that showed binding to most of the protein conformations were retained for a further step that involved the computation of the binding free energy of the ligand-M(pro) complex along a molecular dynamics trajectory. The compounds that showed a smooth binding free energy behavior were selected for in vitro testing. From the resulting set of compounds, five compounds exhibited an antiviral profile, and they are disclosed in the present work en_US
dc.language.iso eng
dc.publisher American Chemical Society
dc.relation.ispartofseries Journal of Chemical Information and Modeling
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject Free energy en_US
dc.subject Peptides and proteins en_US
dc.subject Ligands en_US
dc.subject Monomers en_US
dc.subject Inhibitors en_US
dc.title Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 M(pro) Protease through Virtual Screening. en_US
dc.type info:eu-repo/semantics/article
dc.identifier.doi https://doi.org/10.1021/acs.jcim.1c00951
dc.relation.issn 1549-960X


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