Molecular dynamics simulations of the delta and omicron SARS-CoV-2 spike - ACE2 complexes reveal distinct changes between both variants.
ACE2
B.1.1.529
B.1.427/B.1.429
B.1.617.1
B.1.617.2
COVID-19
Delta variant
Epsilon variant
Kappa variant
Molecular dynamics simulations
Omicron variant
Receptor interface
Receptor-binding domain
SARS-CoV-2
Spike protein
VOC
Journal
Computational and structural biotechnology journal
ISSN: 2001-0370
Titre abrégé: Comput Struct Biotechnol J
Pays: Netherlands
ID NLM: 101585369
Informations de publication
Date de publication:
2022
2022
Historique:
received:
10
01
2022
revised:
17
02
2022
accepted:
17
02
2022
pubmed:
8
3
2022
medline:
8
3
2022
entrez:
7
3
2022
Statut:
ppublish
Résumé
SARS-CoV-2, the virus causing the COVID-19 pandemic, changes frequently through the appearance of mutations constantly leading to new variants. However, only few variants evolve as dominating and will be considered as "Variants of Concern" (VOCs) by the world health organization (WHO). At the end of 2020 the alpha (B.1.1.7) variant appeared in the United Kingdom and dominated the pandemic situation until mid of 2021 when it was substituted by the delta variant (B.1.617.2) that first appeared in India as predominant. At the end of 2021, SARS-CoV-2 omicron (B.1.1.529) evolved as the dominating variant. Here, we use
Identifiants
pubmed: 35251533
doi: 10.1016/j.csbj.2022.02.015
pii: S2001-0370(22)00055-1
pmc: PMC8881326
doi:
Types de publication
Journal Article
Langues
eng
Pagination
1168-1176Informations de copyright
© 2022 The Authors.
Déclaration de conflit d'intérêts
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Références
J Med Virol. 2022 Apr;94(4):1728-1733
pubmed: 34897752
J Chem Theory Comput. 2015 Apr 14;11(4):1864-74
pubmed: 26574392
J Chem Theory Comput. 2013 Sep 10;9(9):3878-88
pubmed: 26592383
Lancet. 2022 Jan 15;399(10321):234-236
pubmed: 34942101
Protein Sci. 2018 Jan;27(1):112-128
pubmed: 28836357
J Chem Theory Comput. 2013 Jul 9;9(7):3084-95
pubmed: 26583988
Viruses. 2021 Nov 17;13(11):
pubmed: 34835101
Cell. 2020 Sep 3;182(5):1295-1310.e20
pubmed: 32841599
Cell. 2021 Aug 5;184(16):4220-4236.e13
pubmed: 34242578
Nature. 2020 Dec;588(7839):682-687
pubmed: 33045718
Nat Rev Mol Cell Biol. 2022 Jan;23(1):3-20
pubmed: 34611326
Cell Host Microbe. 2020 Dec 9;28(6):867-879.e5
pubmed: 33271067
J Cell Biochem. 2021 Dec;122(12):1863-1872
pubmed: 34516024
Science. 2020 Aug 21;369(6506):1010-1014
pubmed: 32540901
Nature. 2020 Mar;579(7798):270-273
pubmed: 32015507
Rev Med Virol. 2021 Nov;31(6):e2231
pubmed: 33724631
PLoS Biol. 2021 Apr 29;19(4):e3001237
pubmed: 33914735
Front Immunol. 2021 Feb 22;12:607306
pubmed: 33692785
J Chem Inf Model. 2021 Sep 27;61(9):4425-4441
pubmed: 34428371
Biochimie. 2022 Feb;193:90-102
pubmed: 34710552
J Comput Chem. 2004 Oct;25(13):1605-12
pubmed: 15264254
Electrophoresis. 1997 Dec;18(15):2714-23
pubmed: 9504803
PLoS One. 2011;6(8):e23710
pubmed: 21887302
J Chem Theory Comput. 2015 Aug 11;11(8):3696-713
pubmed: 26574453
Nature. 2003 Nov 27;426(6965):450-4
pubmed: 14647384
Chembiochem. 2021 Mar 2;22(5):865-875
pubmed: 33084150
Nat Commun. 2020 Sep 11;11(1):4541
pubmed: 32917884
Cell. 2020 Nov 12;183(4):1043-1057.e15
pubmed: 32970989
Cell. 2021 Apr 15;184(8):2183-2200.e22
pubmed: 33756110
J Chem Theory Comput. 2012 May 8;8(5):1542-1555
pubmed: 22582031
J Chem Theory Comput. 2012 Sep 11;8(9):3314-21
pubmed: 26605738
Biomedicines. 2021 May 08;9(5):
pubmed: 34066729
Cell. 2020 Apr 16;181(2):271-280.e8
pubmed: 32142651
Viruses. 2021 Aug 26;13(9):
pubmed: 34578275
Proc Natl Acad Sci U S A. 2020 Jun 23;117(25):13967-13974
pubmed: 32503918