Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds.
Binding Sites
COVID-19
Computer Simulation
Coronavirus 3C Proteases
Coronavirus Infections
/ enzymology
Cysteine Endopeptidases
/ chemistry
Drug Discovery
/ methods
Molecular Docking Simulation
Pandemics
Pneumonia, Viral
/ enzymology
Protease Inhibitors
/ chemistry
Protein Binding
Small Molecule Libraries
/ chemistry
Viral Nonstructural Proteins
/ antagonists & inhibitors
SARS-2-CoV
computational chemistry
coronavirus
virtual screening
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
21 May 2020
21 May 2020
Historique:
received:
22
04
2020
revised:
15
05
2020
accepted:
16
05
2020
entrez:
28
5
2020
pubmed:
28
5
2020
medline:
2
6
2020
Statut:
epublish
Résumé
The rapid outbreak of the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in China followed by its spread around the world poses a serious global concern for public health. To this date, no specific drugs or vaccines are available to treat SARS-CoV-2 despite its close relation to the SARS-CoV virus that caused a similar epidemic in 2003. Thus, there remains an urgent need for the identification and development of specific antiviral therapeutics against SARS-CoV-2. To conquer viral infections, the inhibition of proteases essential for proteolytic processing of viral polyproteins is a conventional therapeutic strategy. In order to find novel inhibitors, we computationally screened a compound library of over 606 million compounds for binding at the recently solved crystal structure of the main protease (M
Identifiants
pubmed: 32455534
pii: ijms21103626
doi: 10.3390/ijms21103626
pmc: PMC7279339
pii:
doi:
Substances chimiques
Protease Inhibitors
0
Small Molecule Libraries
0
Viral Nonstructural Proteins
0
Cysteine Endopeptidases
EC 3.4.22.-
Coronavirus 3C Proteases
EC 3.4.22.28
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Références
Phytomedicine. 2009 Mar;16(2-3):244-51
pubmed: 19110406
Sci Rep. 2016 Mar 07;6:22677
pubmed: 26948040
Nucleic Acids Res. 2000 Jan 1;28(1):235-42
pubmed: 10592235
World J Pediatr. 2020 Jun;16(3):240-246
pubmed: 32026148
Curr Top Med Chem. 2014;14(16):1923-38
pubmed: 25262799
Mol Inform. 2016 Sep;35(8-9):358-68
pubmed: 27546040
J Med Chem. 2004 Mar 25;47(7):1750-9
pubmed: 15027866
Nature. 2020 Mar;579(7798):265-269
pubmed: 32015508
Molecules. 2017 Aug 31;22(9):
pubmed: 28858248
Regul Toxicol Pharmacol. 2015 Apr;71(3):453-62
pubmed: 25579646
Hepatology. 2012 May;55(5):1620-8
pubmed: 22331658
J Virol. 2015 Nov 11;90(2):1062-9
pubmed: 26559830
Nature. 2020 Mar;579(7798):270-273
pubmed: 32015507
Nucleic Acids Res. 2019 Jan 8;47(D1):D1102-D1109
pubmed: 30371825
Bioorg Med Chem Lett. 2011 May 15;21(10):3088-91
pubmed: 21470860
Acta Pharm Sin B. 2020 May;10(5):766-788
pubmed: 32292689
Expert Opin Drug Discov. 2012 Feb;7(2):99-107
pubmed: 22468912
Mol Pharm. 2007 Jul-Aug;4(4):556-60
pubmed: 17530776
Toxicol Appl Pharmacol. 2012 Jun 1;261(2):142-53
pubmed: 22521603
J Comput Chem. 2009 Dec;30(16):2785-91
pubmed: 19399780
Interdiscip Sci. 2020 Sep;12(3):368-376
pubmed: 32488835
FEBS Lett. 1998 Sep 25;436(1):71-5
pubmed: 9771896
Bioinformatics. 2012 Apr 15;28(8):1166-7
pubmed: 22368248
Expert Opin Pharmacother. 2018 Apr;19(6):577-587
pubmed: 29595065
Bioinformatics. 2015 Feb 1;31(3):405-12
pubmed: 25301850
Bioorg Med Chem. 2016 Jul 1;24(13):3035-3042
pubmed: 27240464
Acta Pharmacol Sin. 2005 Jan;26(1):99-106
pubmed: 15659121
Lancet. 2020 Feb 22;395(10224):e35-e36
pubmed: 32035018
Biopharm Drug Dispos. 2008 May;29(4):205-17
pubmed: 18241083
F1000Res. 2020 Feb 21;9:129
pubmed: 32194944
J Med Chem. 2006 Aug 10;49(16):4971-80
pubmed: 16884309
Bioorg Med Chem Lett. 2011 Jul 1;21(13):3866-70
pubmed: 21652208
Osteoarthritis Cartilage. 2019 Sep;27(9):1347-1360
pubmed: 31132406
J Chem Inf Model. 2013 Aug 26;53(8):1893-904
pubmed: 23379370
Bioorg Med Chem Lett. 2009 Aug 15;19(16):4538-41
pubmed: 19625187
Toxicol Lett. 2015 Jan 22;232(2):519-32
pubmed: 25240273
J Comput Chem. 2009 Jul 30;30(10):1545-614
pubmed: 19444816
J Comput Chem. 2011 Oct;32(13):2800-9
pubmed: 21717478
Anticancer Res. 2020 May;40(5):2613-2625
pubmed: 32366406
Curr Opin Virol. 2015 Apr;11:103-12
pubmed: 25837467
Drug Discov Today. 2008 Mar;13(5-6):219-26
pubmed: 18342797
ChemMedChem. 2019 Jan 22;14(2):273-281
pubmed: 30537167
J Cheminform. 2011 Oct 07;3:33
pubmed: 21982300
Clin Appl Thromb Hemost. 2019 Jan-Dec;25:1076029619847524
pubmed: 31088146
Health Policy. 2008 Oct;88(1):110-20
pubmed: 18436332
Biotechnol Lett. 2012 May;34(5):831-8
pubmed: 22350287
J Cheminform. 2019 Jan 31;11(1):8
pubmed: 30706294
HIV AIDS (Auckl). 2015 Apr 08;7:95-104
pubmed: 25897264
ChemMedChem. 2013 Aug;8(8):1361-72
pubmed: 23788528
Nat Rev Drug Discov. 2015 Jul;14(7):475-86
pubmed: 26091267
J Chem Inf Model. 2015 Nov 23;55(11):2324-37
pubmed: 26479676
Int J Mol Sci. 2018 Jul 21;19(7):
pubmed: 30037103
J Thromb Haemost. 2020 May;18(5):1094-1099
pubmed: 32220112
Int J Infect Dis. 2020 Feb;91:264-266
pubmed: 31953166
J Manag Care Pharm. 2011 Nov;17(9):685-94
pubmed: 22050393
Lancet. 2020 Feb 15;395(10223):507-513
pubmed: 32007143
Bioorg Med Chem Lett. 2009 Mar 15;19(6):1636-8
pubmed: 19233643
J Med Chem. 2016 Jul 28;59(14):6595-628
pubmed: 26878082
Anal Chem. 2018 Apr 17;90(8):5366-5374
pubmed: 29589451
Nucleic Acids Res. 1994 Nov 11;22(22):4673-80
pubmed: 7984417
Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082
pubmed: 29126136
J Genet Genomics. 2020 Feb 20;47(2):119-121
pubmed: 32173287
J Med Chem. 2016 Jun 9;59(11):5172-208
pubmed: 26799988