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Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population.
Sci Rep. 2021 02 25; 11(1):4659.SR

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.

Authors+Show Affiliations

Laboratorio 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 Nacional, Plan de San Luis y Salvador Díaz Mirón S/N, Casco de Santo Tomás, 11340, Mexico, Mexico.Laboratorio 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 Nacional, Plan de San Luis y Salvador Díaz Mirón S/N, Casco de Santo Tomás, 11340, Mexico, Mexico.Laboratorio 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 Nacional, Plan de San Luis y Salvador Díaz Mirón S/N, Casco de Santo Tomás, 11340, Mexico, Mexico.CNRS, Laboratoire de Chimie Théorique, LCT, Sorbonne Université, Paris, France.Laboratorio de Bioinformática y Simulación Molecular, Facultad de Ciencias Químico Biológicas, Universidad Autónoma de Sinaloa, Culiacán, Sinaloa, Mexico.Laboratorio de Bioinformática y Simulación Molecular, Facultad de Ciencias Químico Biológicas, Universidad Autónoma de Sinaloa, Culiacán, Sinaloa, Mexico. mmontano@uas.edu.mx.

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

33633229

Citation

Sixto-López, Yudibeth, et al. "Structural Insights Into SARS-CoV-2 Spike Protein and Its Natural Mutants Found in Mexican Population." Scientific Reports, vol. 11, no. 1, 2021, p. 4659.
Sixto-López Y, Correa-Basurto J, Bello M, et al. Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population. Sci Rep. 2021;11(1):4659.
Sixto-López, Y., Correa-Basurto, J., Bello, M., Landeros-Rivera, B., Garzón-Tiznado, J. A., & Montaño, S. (2021). Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population. Scientific Reports, 11(1), 4659. https://doi.org/10.1038/s41598-021-84053-8
Sixto-López Y, et al. Structural Insights Into SARS-CoV-2 Spike Protein and Its Natural Mutants Found in Mexican Population. Sci Rep. 2021 02 25;11(1):4659. PubMed PMID: 33633229.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population. AU - Sixto-López,Yudibeth, AU - Correa-Basurto,José, AU - Bello,Martiniano, AU - Landeros-Rivera,Bruno, AU - Garzón-Tiznado,Jose Antonio, AU - Montaño,Sarita, Y1 - 2021/02/25/ PY - 2020/08/07/received PY - 2021/02/11/accepted PY - 2021/2/26/entrez PY - 2021/2/27/pubmed PY - 2021/3/12/medline SP - 4659 EP - 4659 JF - Scientific reports JO - Sci Rep VL - 11 IS - 1 N2 - 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. SN - 2045-2322 UR - https://www.unboundmedicine.com/medline/citation/33633229/Structural_insights_into_SARS_CoV_2_spike_protein_and_its_natural_mutants_found_in_Mexican_population_ L2 - https://doi.org/10.1038/s41598-021-84053-8 DB - PRIME DP - Unbound Medicine ER -