Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population

Abstract The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a newly emerged coronavirus responsible for coronavirus disease 2019 (COVID-19); it become a pandemic since March 2020. To date, there have been described three lineages of SARS-CoV-2 circulating worldwide, two of them are...

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Autores principales:	Yudibeth Sixto-López, José Correa-Basurto, Martiniano Bello, Bruno Landeros-Rivera, Jose Antonio Garzón-Tiznado, Sarita Montaño
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/300df478aa6f456e95775978e726a565
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spelling	oai:doaj.org-article:300df478aa6f456e95775978e726a5652021-12-02T11:35:41ZStructural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population10.1038/s41598-021-84053-82045-2322https://doaj.org/article/300df478aa6f456e95775978e726a5652021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-84053-8https://doaj.org/toc/2045-2322Abstract The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a newly emerged coronavirus responsible for coronavirus disease 2019 (COVID-19); it become a pandemic since March 2020. To date, there have been described three lineages of SARS-CoV-2 circulating worldwide, two of them are found among Mexican population, within these, we observed three mutations of spike (S) protein located at amino acids H49Y, D614G, and T573I. To understand if these mutations could affect the structural behavior of S protein of SARS-CoV-2, as well as the binding with S protein inhibitors (cepharanthine, nelfinavir, and hydroxychloroquine), molecular dynamic simulations and molecular docking were employed. It was found that these punctual mutations affect considerably the structural behavior of the S protein compared to wild type, which also affect the binding of its inhibitors into their respective binding site. Thus, further experimental studies are needed to explore if these affectations have an impact on drug-S protein binding and its possible clinical effect.Yudibeth Sixto-LópezJosé Correa-BasurtoMartiniano BelloBruno Landeros-RiveraJose Antonio Garzón-TiznadoSarita MontañoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-16 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yudibeth Sixto-López José Correa-Basurto Martiniano Bello Bruno Landeros-Rivera Jose Antonio Garzón-Tiznado Sarita Montaño Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
description	Abstract The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a newly emerged coronavirus responsible for coronavirus disease 2019 (COVID-19); it become a pandemic since March 2020. To date, there have been described three lineages of SARS-CoV-2 circulating worldwide, two of them are found among Mexican population, within these, we observed three mutations of spike (S) protein located at amino acids H49Y, D614G, and T573I. To understand if these mutations could affect the structural behavior of S protein of SARS-CoV-2, as well as the binding with S protein inhibitors (cepharanthine, nelfinavir, and hydroxychloroquine), molecular dynamic simulations and molecular docking were employed. It was found that these punctual mutations affect considerably the structural behavior of the S protein compared to wild type, which also affect the binding of its inhibitors into their respective binding site. Thus, further experimental studies are needed to explore if these affectations have an impact on drug-S protein binding and its possible clinical effect.
format	article
author	Yudibeth Sixto-López José Correa-Basurto Martiniano Bello Bruno Landeros-Rivera Jose Antonio Garzón-Tiznado Sarita Montaño
author_facet	Yudibeth Sixto-López José Correa-Basurto Martiniano Bello Bruno Landeros-Rivera Jose Antonio Garzón-Tiznado Sarita Montaño
author_sort	Yudibeth Sixto-López
title	Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
title_short	Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
title_full	Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
title_fullStr	Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
title_full_unstemmed	Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
title_sort	structural insights into sars-cov-2 spike protein and its natural mutants found in mexican population
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/300df478aa6f456e95775978e726a565
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Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population

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