Montelukast is a dual-purpose inhibitor of SARS-CoV-2 infection and virus-induced IL-6 expression identified by structure-based drug repurposing.
ACE2, Angiotensin-converting enzyme 2
Binding site similarity
Docking
Drug ReposER, Drug REPOsitioning Exploration Resource
GQME, Global Model Quality Estimation
MM-PBSA, molecular mechanics – Poisson Boltzmann surface area
Molecular dynamics simulations
Neutralization
PME, Particle-Mesh Ewald PME
QMEAN, Qualitative Model Energy Analysis
RBD, Receptor binding domain
RMSD, root-mean-square deviation
RMSF, root-mean-square fluctuation
Rg, Radius of gyration
SARS-CoV-2
SARS-CoV-2, Severe Acute Respiratory Syndrome Coronavirus 2
Structural modeling
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:
25
09
2021
revised:
22
01
2022
accepted:
23
01
2022
pubmed:
8
2
2022
medline:
8
2
2022
entrez:
7
2
2022
Statut:
ppublish
Résumé
Drug-repurposing has been instrumental to identify drugs preventing SARS-CoV-2 replication or attenuating the disease course of COVID-19. Here, we identify through structure-based drug-repurposing a dual-purpose inhibitor of SARS-CoV-2 infection and of IL-6 production by immune cells. We created a computational structure model of the receptor binding domain (RBD) of the SARS-CoV-2 spike 1 protein, and used this model for
Identifiants
pubmed: 35126884
doi: 10.1016/j.csbj.2022.01.024
pii: S2001-0370(22)00031-9
pmc: PMC8800171
doi:
Types de publication
Journal Article
Langues
eng
Pagination
799-811Informations 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
Science. 2020 Mar 13;367(6483):1260-1263
pubmed: 32075877
J Biomol Struct Dyn. 2021 Apr;39(7):2617-2627
pubmed: 32238078
Travel Med Infect Dis. 2020 May - Jun;35:101646
pubmed: 32294562
Proc Natl Acad Sci U S A. 2020 May 26;117(21):11727-11734
pubmed: 32376634
Science. 2020 Dec 4;370(6521):
pubmed: 33060197
Curr Biol. 2020 Apr 20;30(8):1578
pubmed: 32315626
Patterns (N Y). 2020 Sep 11;1(6):100090
pubmed: 32838343
Biochem Pharmacol. 1985 Jul 15;34(14):2531-4
pubmed: 4015693
Nucleic Acids Res. 2004 Jul 1;32(Web Server issue):W615-9
pubmed: 15215462
Science. 2021 Jul 30;373(6554):541-547
pubmed: 34326236
Nat Rev Microbiol. 2021 Jul;19(7):409-424
pubmed: 34075212
N Engl J Med. 2021 Apr 22;384(16):1564-1565
pubmed: 33631064
Am J Health Syst Pharm. 2006 Jul 1;63(13):1235-43
pubmed: 16790575
Nat Commun. 2020 May 4;11(1):2251
pubmed: 32366817
Nature. 2020 Oct;586(7830):594-599
pubmed: 32998157
Cell. 2021 Apr 1;184(7):1671-1692
pubmed: 33743212
Proteins. 2011 Jan;79(1):261-70
pubmed: 21058396
J Chem Inf Model. 2021 Aug 23;61(8):3771-3788
pubmed: 34313439
Biophys J. 2011 Nov 16;101(10):2525-34
pubmed: 22098752
Pharmgenomics Pers Med. 2020 Oct 13;13:463-484
pubmed: 33116761
Cell. 2020 Apr 16;181(2):281-292.e6
pubmed: 32155444
J Comput Chem. 2009 Dec;30(16):2785-91
pubmed: 19399780
Nat Commun. 2020 Jul 14;11(1):3518
pubmed: 32665542
Nature. 2020 Apr;580(7805):663-668
pubmed: 32152607
J Mol Biol. 1963 Jul;7:95-9
pubmed: 13990617
Leuk Lymphoma. 1996 Oct;23(3-4):187-201
pubmed: 9031099
Nat Rev Drug Discov. 2019 Jan;18(1):41-58
pubmed: 30310233
Cell Discov. 2020 Mar 16;6:14
pubmed: 32194980
N Engl J Med. 2020 Dec 17;383(25):2451-2460
pubmed: 32412710
Nucleic Acids Res. 2015 Jul 1;43(W1):W436-42
pubmed: 25956651
Nat Immunol. 2021 Jul;22(7):806-808
pubmed: 34155406
N Engl J Med. 2021 Feb 4;384(5):403-416
pubmed: 33378609
Nature. 2021 Jun;594(7862):246-252
pubmed: 33845483
Science. 2020 Sep 25;369(6511):1586-1592
pubmed: 32694201
J Comput Chem. 2010 Jan 30;31(2):455-61
pubmed: 19499576
Nat Med. 2020 Oct;26(10):1623-1635
pubmed: 32807934
Nucleic Acids Res. 2007 Jul;35(Web Server issue):W407-10
pubmed: 17517781
Antiviral Res. 2020 Jun;178:104787
pubmed: 32251768
Nat Rev Immunol. 2020 May;20(5):269-270
pubmed: 32273594
Nat Commun. 2021 Jun 23;12(1):3907
pubmed: 34162861
iScience. 2020 Jun 26;23(6):101212
pubmed: 32512386
Proc Natl Acad Sci U S A. 2021 Feb 23;118(8):
pubmed: 33568498
J Comput Chem. 2011 Aug;32(11):2359-68
pubmed: 21541964
Pharmacogenet Genomics. 2009 Feb;19(2):129-38
pubmed: 19151602
Nucleic Acids Res. 2018 Jul 2;46(W1):W296-W303
pubmed: 29788355
J Immunol Res. 2014;2014:608930
pubmed: 24971371
Science. 2020 Mar 27;367(6485):1444-1448
pubmed: 32132184
J Chem Inf Model. 2014 Jul 28;54(7):1951-62
pubmed: 24850022
Nature. 2020 Aug;584(7821):463-469
pubmed: 32717743
Mol Ther. 2022 Feb 2;30(2):963-974
pubmed: 34678509
Nucleic Acids Res. 2019 Jul 2;47(W1):W350-W356
pubmed: 31106379
Clin Pharmacokinet. 2009;48(9):575-84
pubmed: 19725592
Lancet Infect Dis. 2020 Sep;20(9):1012-1013
pubmed: 32251638
N Engl J Med. 2020 Jun 11;382(24):2327-2336
pubmed: 32275812
Cell. 2020 Apr 16;181(2):271-280.e8
pubmed: 32142651
PLoS One. 2013 Jun 21;8(6):e65894
pubmed: 23805191
Nat Rev Immunol. 2020 Jun;20(6):363-374
pubmed: 32346093
Structure. 2020 Nov 3;28(11):1249-1258.e2
pubmed: 32857966
Nature. 2020 May;581(7807):215-220
pubmed: 32225176
J Pediatric Infect Dis Soc. 2020 Jul 13;9(3):362-365
pubmed: 32441753