Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]

Background: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a new coronavirus discovered that appeared in Wuhan, China, in December 2019, causes COVID-19 disease which have resulted in cases similar to SARS-atypical pneumonia. Worldwide, around 116 million cases and 2.57 million deaths...

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Autores principales:	Fabiola E Tristán-Flores, Diana Casique-Aguirre, Raquel Pliego-Arreaga, Juan A Cervantes-Montelongo, Ponciano García-Gutierrez, Gerardo Acosta-García, Guillermo A Silva-Martínez
Formato:	article
Lenguaje:	EN
Publicado:	F1000 Research Ltd 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/cf6802b23359475da6e2f226cb976694
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spelling	oai:doaj.org-article:cf6802b23359475da6e2f226cb9766942021-11-29T14:03:15ZIdentification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]2046-140210.12688/f1000research.52168.2https://doaj.org/article/cf6802b23359475da6e2f226cb9766942021-11-01T00:00:00Zhttps://f1000research.com/articles/10-358/v2https://doaj.org/toc/2046-1402Background: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a new coronavirus discovered that appeared in Wuhan, China, in December 2019, causes COVID-19 disease which have resulted in cases similar to SARS-atypical pneumonia. Worldwide, around 116 million cases and 2.57 million deaths are reported with new cases and increasing mortality every day. To date, there is no specific commercial treatment to control the infection. Repurpose drugs targeting the angiotensin-converting enzyme 2 (ACE2) receptor represents an alternative strategy to block the binding of SARS-CoV-2 protein S and forestall virus adhesion, internalization, and replication in the host cell. Methods: We performed a rigid molecular docking using the receptor binding domain of the S1 subunit of S protein (RBD S1)-ACE2 (PDB ID: 6VW1) interaction site and 1,283 drugs FDA approved. The docking score, frequency of the drug in receptor site, and interactions at the binding site residues were used as analyzing criteria. Results: This research yielded 40 drugs identified as a potential inhibitor of RBD S1-ACE2 interaction. Among the inhibitors, compounds such as ipratropium, formoterol, and fexofenadine can be found. Specialists employ these drugs as therapies to treat chronic obstructive pulmonary disease, asthma and virtually any respiratory infection. Conclusions: Our results will serve as the basis for in vitro and in vivo studies to evaluate the potential use of those drugs to generate affordable and convenient therapies to treat COVID-19.Fabiola E Tristán-FloresDiana Casique-AguirreRaquel Pliego-ArreagaJuan A Cervantes-MontelongoPonciano García-GutierrezGerardo Acosta-GarcíaGuillermo A Silva-MartínezF1000 Research LtdarticleMedicineRScienceQENF1000Research, Vol 10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Fabiola E Tristán-Flores Diana Casique-Aguirre Raquel Pliego-Arreaga Juan A Cervantes-Montelongo Ponciano García-Gutierrez Gerardo Acosta-García Guillermo A Silva-Martínez Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]
description	Background: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a new coronavirus discovered that appeared in Wuhan, China, in December 2019, causes COVID-19 disease which have resulted in cases similar to SARS-atypical pneumonia. Worldwide, around 116 million cases and 2.57 million deaths are reported with new cases and increasing mortality every day. To date, there is no specific commercial treatment to control the infection. Repurpose drugs targeting the angiotensin-converting enzyme 2 (ACE2) receptor represents an alternative strategy to block the binding of SARS-CoV-2 protein S and forestall virus adhesion, internalization, and replication in the host cell. Methods: We performed a rigid molecular docking using the receptor binding domain of the S1 subunit of S protein (RBD S1)-ACE2 (PDB ID: 6VW1) interaction site and 1,283 drugs FDA approved. The docking score, frequency of the drug in receptor site, and interactions at the binding site residues were used as analyzing criteria. Results: This research yielded 40 drugs identified as a potential inhibitor of RBD S1-ACE2 interaction. Among the inhibitors, compounds such as ipratropium, formoterol, and fexofenadine can be found. Specialists employ these drugs as therapies to treat chronic obstructive pulmonary disease, asthma and virtually any respiratory infection. Conclusions: Our results will serve as the basis for in vitro and in vivo studies to evaluate the potential use of those drugs to generate affordable and convenient therapies to treat COVID-19.
format	article
author	Fabiola E Tristán-Flores Diana Casique-Aguirre Raquel Pliego-Arreaga Juan A Cervantes-Montelongo Ponciano García-Gutierrez Gerardo Acosta-García Guillermo A Silva-Martínez
author_facet	Fabiola E Tristán-Flores Diana Casique-Aguirre Raquel Pliego-Arreaga Juan A Cervantes-Montelongo Ponciano García-Gutierrez Gerardo Acosta-García Guillermo A Silva-Martínez
author_sort	Fabiola E Tristán-Flores
title	Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]
title_short	Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]
title_full	Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]
title_fullStr	Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]
title_full_unstemmed	Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]
title_sort	identification of potential inhibitors of sars-cov-2 s protein–ace2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]
publisher	F1000 Research Ltd
publishDate	2021
url	https://doaj.org/article/cf6802b23359475da6e2f226cb976694
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Identification of potential inhibitors of SARS-CoV-2 S protein–ACE2 interaction by in silico drug repurposing [version 2; peer review: 2 approved]

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