Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Pipitò, Ludovico, Rujan, Roxana‐Maria, Reynolds, Christopher A., Deganutti, Giuseppe
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
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
_version_ 1784762200286560256
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
work_keys_str_mv AT pipitoludovico moleculardynamicsstudiesrevealstructuralandfunctionalfeaturesofthesarscov2spikeprotein
AT rujanroxanamaria moleculardynamicsstudiesrevealstructuralandfunctionalfeaturesofthesarscov2spikeprotein
AT reynoldschristophera moleculardynamicsstudiesrevealstructuralandfunctionalfeaturesofthesarscov2spikeprotein
AT deganuttigiuseppe moleculardynamicsstudiesrevealstructuralandfunctionalfeaturesofthesarscov2spikeprotein