Chemical reactivities and molecular docking studies of parthenolide with the main protease of HEP-G2 and SARS-CoV-2.
DFT
Docking calculation
ELF
Epoxidation
Parthenolide
SARS-CoV-2
Journal
Journal of molecular structure
ISSN: 0022-2860
Titre abrégé: J Mol Struct
Pays: Netherlands
ID NLM: 0141747
Informations de publication
Date de publication:
05 Nov 2021
05 Nov 2021
Historique:
received:
02
04
2021
revised:
30
04
2021
accepted:
12
05
2021
pubmed:
26
5
2021
medline:
26
5
2021
entrez:
25
5
2021
Statut:
ppublish
Résumé
We have used bioinformatics to identify drugs for the treatment of COVID-19, using drugs already being tested for the treatment as benchmarks like Remdesivir and Chloroquine. Our findings provide further support for drugs that are already being explored as therapeutic agents for the treatment of COVID-19 and identify promising new targets that merit further investigation. In addition, the epoxidation of Parthenolide
Identifiants
pubmed: 34031619
doi: 10.1016/j.molstruc.2021.130705
pii: S0022-2860(21)00838-3
pmc: PMC8133493
doi:
Types de publication
Journal Article
Langues
eng
Pagination
130705Informations de copyright
© 2021 Published by Elsevier B.V.
Déclaration de conflit d'intérêts
No.
Références
J Mol Graph Model. 1999 Feb;17(1):57-61
pubmed: 10660911
Chemistry. 2015 Apr 20;21(17):6475-80
pubmed: 25760544
J Med Chem. 2020 Feb 27;63(4):1597-1611
pubmed: 31977207
J Inflamm Res. 2021 Feb 26;14:527-550
pubmed: 33679136
J Mol Struct. 2021 Aug 15;1238:130443
pubmed: 33867574
Molecules. 2010 Sep 21;15(9):6630-7
pubmed: 20877249
Bioorg Med Chem Lett. 2014 Aug 15;24(16):4014-8
pubmed: 24998377
Molecules. 2016 Jun 09;21(6):
pubmed: 27294896
Molecules. 2011 Jun 23;16(6):5283-97
pubmed: 21701438
Chem Rev. 2009 Sep;109(9):4518-31
pubmed: 19645444
Biochimie. 2019 Feb;157:38-47
pubmed: 30408502
Ther Deliv. 2020 Aug;11(8):521-534
pubmed: 32757745
Redox Rep. 2015 May;20(3):116-25
pubmed: 25382686
Arch Immunol Ther Exp (Warsz). 2007 Sep-Oct;55(5):315-27
pubmed: 18219762
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570
J Comput Chem. 2009 Dec;30(16):2785-91
pubmed: 19399780
J Org Chem. 2006 Feb 17;71(4):1653-7
pubmed: 16468820
Sci Rep. 2021 Feb 24;11(1):4495
pubmed: 33627767
Bioorg Med Chem. 2007 Jul 1;15(13):4577-84
pubmed: 17481906
Molecules. 2016 Sep 30;21(10):
pubmed: 27706053
J Mol Graph Model. 2020 Jan;94:107458
pubmed: 31726313
J Appl Crystallogr. 2021 Apr 27;54(Pt 3):1006-1011
pubmed: 34188619
J Org Chem. 1998 Apr 17;63(8):2564-2573
pubmed: 11672120
Chem Biodivers. 2020 Sep;17(9):e2000287
pubmed: 32644248
Chem Soc Rev. 2011 Apr;40(4):1899-909
pubmed: 21088785
Adv Appl Bioinform Chem. 2021 Apr 12;14:71-85
pubmed: 33880039
J Mol Model. 2015 Mar;21(3):44
pubmed: 25687903
Expert Opin Ther Targets. 2021 Jun;25(6):491-508
pubmed: 33857397
Nature. 2020 Jun;582(7811):289-293
pubmed: 32272481
RSC Adv. 2020 Apr 21;10(26):15394-15405
pubmed: 35495430
RSC Adv. 2019 Sep 10;9(49):28500-28509
pubmed: 35529642
J Pharm Sci. 1973 Feb;62(2):345
pubmed: 4686424
J Pharmacol Exp Ther. 2009 May;329(2):505-14
pubmed: 19201992