ACE2-Variants Indicate Potential SARS-CoV-2-Susceptibility in Animals: A Molecular Dynamics Study.
ACE2
Molecular dynamics
Molecular modeling
SARS-CoV-2
Spike
Journal
Molecular informatics
ISSN: 1868-1751
Titre abrégé: Mol Inform
Pays: Germany
ID NLM: 101529315
Informations de publication
Date de publication:
09 2021
09 2021
Historique:
received:
28
06
2021
accepted:
23
07
2021
pubmed:
12
8
2021
medline:
14
9
2021
entrez:
11
8
2021
Statut:
ppublish
Résumé
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) continues to be a global threat, causing millions of deaths worldwide. SARS-CoV-2 is an enveloped virus with spike (S) glycoproteins conferring binding to the host cell's angiotensin-converting enzyme 2 (ACE2), which is critical for cellular entry. The host range of the virus extends well beyond humans and non-human primates. Natural and experimental infections have confirmed the high susceptibility of cats, ferrets, and Syrian hamsters, whereas dogs, mice, rats, pigs, and chickens are refractory to SARS-CoV-2 infection. To investigate the underlying reason for the variable susceptibility observed in different species, we have developed molecular descriptors to efficiently analyse dynamic simulation models of complexes between SARS-CoV-2 S and ACE2. Our extensive analyses represent the first systematic structure-based approach that allows predictions of species susceptibility to SARS-CoV-2 infection.
Identifiants
pubmed: 34378348
doi: 10.1002/minf.202100031
pmc: PMC8420607
doi:
Substances chimiques
ACE2 protein, human
EC 3.4.17.23
Angiotensin-Converting Enzyme 2
EC 3.4.17.23
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2100031Subventions
Organisme : High Performance Computing Service Team of ZEDAT
Organisme : Freie Universität Berlin
Informations de copyright
© 2021 The Authors. Molecular Informatics published by Wiley-VCH GmbH.
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