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http://hdl.handle.net/2445/188342
Title: | Discovery of diverse natural products as inhibitors of SARS-CoV-2 Mpro protease through virtual screening |
Author: | Rubio Martínez, Jaime Jiménez-Alesanco, Ana Ceballos-Laita, Laura Ortega Alarcón, David Vega, Sonia Calvo, Cristina Benítez, Cristina Abian, Olga Velázquez-Campoy, Adrián Thomson, Timothy Granadino Roldán, José M. Gómez-Gutiérrez, Patricia Pérez González, Juan J. |
Keywords: | COVID-19 Pèptids Medicaments antivírics COVID-19 Peptides Antiviral agents |
Issue Date: | 22-Nov-2021 |
Publisher: | American Chemical Society |
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 SARSCoV-2 Mpro 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 Mpro 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-Mpro 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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jcim.1c00951 |
It is part of: | Journal of Chemical Information and Modeling, 2021, vol. 61, num. 6094, p. 6106 |
URI: | http://hdl.handle.net/2445/188342 |
Related resource: | https://doi.org/10.1021/acs.jcim.1c00951 |
ISSN: | 1549-9596 |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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