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Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein
The SARS‐CoV‐2 virus is responsible for the COVID‐19 pandemic the world experience since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has probably received the most attention in light of its central role during infection. Computational approaches are among t...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9350306/ https://www.ncbi.nlm.nih.gov/pubmed/35843871 http://dx.doi.org/10.1002/bies.202200060 |
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author | Pipitò, Ludovico Rujan, Roxana‐Maria Reynolds, Christopher A. Deganutti, Giuseppe |
author_facet | Pipitò, Ludovico Rujan, Roxana‐Maria Reynolds, Christopher A. Deganutti, Giuseppe |
author_sort | Pipitò, Ludovico |
collection | PubMed |
description | The SARS‐CoV‐2 virus is responsible for the COVID‐19 pandemic the world experience since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has probably received the most attention in light of its central role during infection. Computational approaches are among the tools employed by the scientific community in the enormous effort to study this new affliction. One of these methods, namely molecular dynamics (MD), has been used to characterize the function of the spike protein at the atomic level and unveil its structural features from a dynamic perspective. In this review, we focus on these main findings, including spike protein flexibility, rare S protein conformational changes, cryptic epitopes, the role of glycans, drug repurposing, and the effect of spike protein variants. |
format | Online Article Text |
id | pubmed-9350306 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-93503062022-08-04 Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein Pipitò, Ludovico Rujan, Roxana‐Maria Reynolds, Christopher A. Deganutti, Giuseppe Bioessays REVIEW ESSAY The SARS‐CoV‐2 virus is responsible for the COVID‐19 pandemic the world experience since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has probably received the most attention in light of its central role during infection. Computational approaches are among the tools employed by the scientific community in the enormous effort to study this new affliction. One of these methods, namely molecular dynamics (MD), has been used to characterize the function of the spike protein at the atomic level and unveil its structural features from a dynamic perspective. In this review, we focus on these main findings, including spike protein flexibility, rare S protein conformational changes, cryptic epitopes, the role of glycans, drug repurposing, and the effect of spike protein variants. John Wiley and Sons Inc. 2022-07-17 2022-09 /pmc/articles/PMC9350306/ /pubmed/35843871 http://dx.doi.org/10.1002/bies.202200060 Text en © 2022 The Authors. BioEssays published by Wiley Periodicals LLC. https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | REVIEW ESSAY Pipitò, Ludovico Rujan, Roxana‐Maria Reynolds, Christopher A. Deganutti, Giuseppe Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein |
title | Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein |
title_full | Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein |
title_fullStr | Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein |
title_full_unstemmed | Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein |
title_short | Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein |
title_sort | molecular dynamics studies reveal structural and functional features of the sars‐cov‐2 spike protein |
topic | REVIEW ESSAY |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9350306/ https://www.ncbi.nlm.nih.gov/pubmed/35843871 http://dx.doi.org/10.1002/bies.202200060 |
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