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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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-02-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-84053-8 |
| _version_ | 1818842955622907904 |
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| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-19T04:50:12Z |
| format | Article |
| id | doaj.art-300df478aa6f456e95775978e726a565 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-19T04:50:12Z |
| publishDate | 2021-02-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-300df478aa6f456e95775978e726a5652022-12-21T20:35:22ZengNature PortfolioScientific Reports2045-23222021-02-0111111610.1038/s41598-021-84053-8Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican populationYudibeth Sixto-López0José Correa-Basurto1Martiniano Bello2Bruno Landeros-Rivera3Jose Antonio Garzón-Tiznado4Sarita Montaño5Laboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation), Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico NacionalLaboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation), Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico NacionalLaboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation), Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico NacionalCNRS, Laboratoire de Chimie Théorique, LCT, Sorbonne UniversitéLaboratorio de Bioinformática y Simulación Molecular, Facultad de Ciencias Químico Biológicas, Universidad Autónoma de SinaloaLaboratorio de Bioinformática y Simulación Molecular, Facultad de Ciencias Químico Biológicas, Universidad Autónoma de SinaloaAbstract 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.https://doi.org/10.1038/s41598-021-84053-8 |
| spellingShingle | 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 Scientific Reports |
| 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 |
| url | https://doi.org/10.1038/s41598-021-84053-8 |
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