A novel compound active against SARS-CoV-2 targeting uridylate-specific endoribonuclease (NendoU/NSP15):
Journal
RSC medicinal chemistry
ISSN: 2632-8682
Titre abrégé: RSC Med Chem
Pays: England
ID NLM: 101759460
Informations de publication
Date de publication:
20 Oct 2021
20 Oct 2021
Historique:
received:
17
06
2021
accepted:
17
08
2021
entrez:
15
11
2021
pubmed:
16
11
2021
medline:
16
11
2021
Statut:
epublish
Résumé
NendoU (NSP15) is an Mn(2+)-dependent, uridylate-specific enzyme, which leaves 2'-3'-cyclic phosphates 5' to the cleaved bond. Our in-house library was subjected to high throughput virtual screening (HTVS) to identify compounds with potential to inhibit NendoU enzyme, high-rank compounds (those that bound to multiple target structures) were further subjected to 100 nanoseconds MD simulations. Among these, one was found to be bound highly stable within the active site of the NendoU protein structure. Here, we are reporting a derivative of piperazine based '(2
Identifiants
pubmed: 34778776
doi: 10.1039/d1md00202c
pii: d1md00202c
pmc: PMC8528204
doi:
Types de publication
Journal Article
Langues
eng
Pagination
1757-1764Informations de copyright
This journal is © The Royal Society of Chemistry.
Déclaration de conflit d'intérêts
The authors declare no conflict of interest.
Références
Nature. 2020 Mar;579(7798):270-273
pubmed: 32015507
Commun Biol. 2021 Feb 9;4(1):193
pubmed: 33564093
J Biomol Struct Dyn. 2020 Sep 8;:1-15
pubmed: 32896226
Emerg Microbes Infect. 2020 Dec;9(1):221-236
pubmed: 31987001
J Clin Microbiol. 2006 Jun;44(6):2063-71
pubmed: 16757599
RNA Biol. 2011 Mar-Apr;8(2):295-304
pubmed: 21422822
Open Virol J. 2010 May 25;4:76-84
pubmed: 20700397
Arch Biochem Biophys. 2021 Mar 30;700:108771
pubmed: 33485847
Phytomedicine. 2021 May;85:153317
pubmed: 32943302
Methods. 2021 Nov;195:57-71
pubmed: 33453392
ACS Omega. 2020 Jul 21;5(30):18746-18757
pubmed: 32775876
J Biomol Struct Dyn. 2020 Sep 23;:1-15
pubmed: 32964805
Lancet. 2020 Feb 22;395(10224):565-574
pubmed: 32007145
J Biomol Struct Dyn. 2021 Aug;39(13):4686-4700
pubmed: 32552462
Curr Top Med Chem. 2020;20(8):599-600
pubmed: 32133964
Inform Med Unlocked. 2020;20:100392
pubmed: 32835078
Methods. 2021 Nov;195:44-56
pubmed: 33639316
J Chem Theory Comput. 2010 May 11;6(5):1509-19
pubmed: 26615687
J Cheminform. 2009 Dec 17;1(1):20
pubmed: 20298522
Nat Rev Microbiol. 2021 Mar;19(3):141-154
pubmed: 33024307
Nat Commun. 2021 Jan 27;12(1):636
pubmed: 33504779
Curr Biol. 2020 Jun 8;30(11):2196-2203.e3
pubmed: 32416074
J Chem Inf Model. 2020 Dec 28;60(12):5754-5770
pubmed: 32551639