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

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 amo...

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Autores principales: Sixto-López, Yudibeth, Correa-Basurto, José, Bello, Martiniano, Landeros-Rivera, Bruno, Garzón-Tiznado, Jose Antonio, Montaño, Sarita
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7907372/
https://www.ncbi.nlm.nih.gov/pubmed/33633229
http://dx.doi.org/10.1038/s41598-021-84053-8
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author Sixto-López, Yudibeth
Correa-Basurto, José
Bello, Martiniano
Landeros-Rivera, Bruno
Garzón-Tiznado, Jose Antonio
Montaño, Sarita
author_facet Sixto-López, Yudibeth
Correa-Basurto, José
Bello, Martiniano
Landeros-Rivera, Bruno
Garzón-Tiznado, Jose Antonio
Montaño, Sarita
author_sort Sixto-López, Yudibeth
collection PubMed
description 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.
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spelling pubmed-79073722021-03-02 Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population Sixto-López, Yudibeth Correa-Basurto, José Bello, Martiniano Landeros-Rivera, Bruno Garzón-Tiznado, Jose Antonio Montaño, Sarita Sci Rep Article 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. Nature Publishing Group UK 2021-02-25 /pmc/articles/PMC7907372/ /pubmed/33633229 http://dx.doi.org/10.1038/s41598-021-84053-8 Text en © The Author(s) 2021 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Sixto-López, Yudibeth
Correa-Basurto, José
Bello, Martiniano
Landeros-Rivera, Bruno
Garzón-Tiznado, Jose Antonio
Montaño, Sarita
Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
title 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_short 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
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7907372/
https://www.ncbi.nlm.nih.gov/pubmed/33633229
http://dx.doi.org/10.1038/s41598-021-84053-8
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