Repurposing of drugs against methyltransferase as potential Zika virus therapies.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
15 05 2023
15 05 2023
Historique:
received:
22
01
2023
accepted:
12
04
2023
medline:
17
5
2023
pubmed:
16
5
2023
entrez:
15
5
2023
Statut:
epublish
Résumé
In recent years, the outbreak of infectious disease caused by Zika Virus (ZIKV) has posed a major threat to global public health, calling for the development of therapeutics to treat ZIKV disease. Several possible druggable targets involved in virus replication have been identified. In search of additional potential inhibitors, we screened 2895 FDA-approved compounds using Non-Structural Protein 5 (NS5) as a target utilizing virtual screening of in-silco methods. The top 28 compounds with the threshold of binding energy -7.2 kcal/mol value were selected and were cross-docked on the three-dimensional structure of NS5 using AutoDock Tools. Of the 2895 compounds screened, five compounds (Ceforanide, Squanavir, Amcinonide, Cefpiramide, and Olmesartan_Medoxomil) ranked highest based on filtering of having the least negative interactions with the NS5 and were selected for Molecular Dynamic Simulations (MDS) studies. Various parameters such as RMSD, RMSF, Rg, SASA, PCA and binding free energy were calculated to validate the binding of compounds to the target, ZIKV-NS5. The binding free energy was found to be -114.53, -182.01, -168.19, -91.16, -122.56, and -150.65 kJ mol
Identifiants
pubmed: 37188743
doi: 10.1038/s41598-023-33341-6
pii: 10.1038/s41598-023-33341-6
pmc: PMC10184974
doi:
Substances chimiques
cefpiramide
P936YA152N
Methyltransferases
EC 2.1.1.-
ceforanide
8M1YF8951V
Viral Nonstructural Proteins
0
Antiviral Agents
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
7870Subventions
Organisme : CIHR
Pays : Canada
Informations de copyright
© 2023. The Author(s).
Références
J Mol Struct. 2022 May 15;1256:132488
pubmed: 35125515
J Comput Chem. 2004 Oct;25(13):1605-12
pubmed: 15264254
Comput Biol Chem. 2018 Oct;76:32-41
pubmed: 29906649
J Chem Theory Comput. 2009 Sep 8;5(9):2322
pubmed: 20174456
Viruses. 2021 Oct 15;13(10):
pubmed: 34696510
Bioinformation. 2020 Mar 31;16(3):229-235
pubmed: 32308265
J Biomol Struct Dyn. 2020 Jan;38(1):248-262
pubmed: 30688165
J Infect Dis. 2017 Dec 16;216(suppl_10):S945-S950
pubmed: 29267911
J Cell Biochem. 2019 Feb;120(2):2469-2482
pubmed: 30206985
Emerg Infect Dis. 2016 Jul;22(7):1185-92
pubmed: 27070380
Expert Opin Drug Metab Toxicol. 2009 Oct;5(10):1313-22
pubmed: 19737048
Front Cell Infect Microbiol. 2021 Apr 07;11:665379
pubmed: 33898335
J Antimicrob Chemother. 2017 Mar 1;72(3):727-734
pubmed: 28069884
Pharmacotherapy. 1982 Nov-Dec;2(6):322-7
pubmed: 6762529
J Virol. 2008 May;82(9):4295-307
pubmed: 18305027
J Mol Graph Model. 2019 Sep;91:91-104
pubmed: 31202091
Adv Pharmacol Chemother. 1975;13:83-172
pubmed: 1106162
Profiles Drug Subst Excip Relat Methodol. 2017;42:241-286
pubmed: 28431778
Front Pharmacol. 2021 Nov 18;12:704205
pubmed: 34867318
Pathogens. 2019 Sep 30;8(4):
pubmed: 31574966
Cell Res. 2017 Aug;27(8):1046-1064
pubmed: 28685770
J Antibiot (Tokyo). 1973 Aug;26(8):463-5
pubmed: 4792069
Lancet Respir Med. 2021 Jul;9(7):e63
pubmed: 34090608
J Comput Chem. 2007 Apr 30;28(6):1145-52
pubmed: 17274016
J Comput Chem. 2009 Dec;30(16):2785-91
pubmed: 19399780
J Biomol Struct Dyn. 2022 Aug;40(12):5507-5514
pubmed: 33491573
J Antimicrob Chemother. 1985 Sep;16(3):315-25
pubmed: 3877041
J Infect Chemother. 2000 Jun;6(2):81-5
pubmed: 11810540
Nat Commun. 2020 Feb 14;11(1):895
pubmed: 32060358
Rev Med Virol. 2009 Sep;19(5):287-99
pubmed: 19714702
Proteins. 1993 Dec;17(4):412-25
pubmed: 8108382
JACC Basic Transl Sci. 2016 Apr 25;1(3):170-179
pubmed: 30167510
Biochem J. 2018 Nov 9;475(21):3377-3391
pubmed: 30287492
PLoS Med. 2017 Jan 3;14(1):e1002203
pubmed: 28045901
Pathogens. 2020 Oct 28;9(11):
pubmed: 33126413
Biomolecules. 2022 Jul 05;12(7):
pubmed: 35883499
Virol J. 2020 Nov 26;17(1):190
pubmed: 33243253
Virology. 2018 May;518:301-312
pubmed: 29574335
J Virol. 2017 Feb 14;91(5):
pubmed: 28031359
Adv Exp Med Biol. 2018;1062:165-173
pubmed: 29845532
Microbes Infect. 2019 Oct - Nov;21(8-9):353-360
pubmed: 31158508
J Comput Chem. 2010 Jan 30;31(2):455-61
pubmed: 19499576
J Biomol Struct Dyn. 2021 Aug;39(12):4201-4211
pubmed: 32462970
J Mol Model. 2020 Nov 12;26(12):340
pubmed: 33184722
Aging (Albany NY). 2020 Dec 3;13(1):163-180
pubmed: 33291073
EMBO J. 2017 Apr 3;36(7):919-933
pubmed: 28254839
Microbiol Spectr. 2013 Oct;1(1):
pubmed: 26184815
ACS Infect Dis. 2015 Aug 14;1(8):340-9
pubmed: 26726314
Arch Virol. 2017 Jul;162(7):2091-2096
pubmed: 28357511
Molecules. 2022 Apr 23;27(9):
pubmed: 35566073
Rinsho Byori. 2002 Jan;50(1):45-51
pubmed: 11871136
J Cell Biochem. 2018 Apr;119(4):3067-3080
pubmed: 29052925
J Med Virol. 2019 Jul;91(7):1182-1190
pubmed: 30801742
Methods Mol Biol. 2014;1084:193-226
pubmed: 24061923
EBioMedicine. 2017 Oct;24:189-194
pubmed: 29033372
J Biomol Struct Dyn. 2022 Sep;40(14):6534-6544
pubmed: 33583328
J Chem Inf Model. 2014 Jul 28;54(7):1951-62
pubmed: 24850022
J Clin Hypertens (Greenwich). 2002 Sep-Oct;4(5):325-31
pubmed: 12368570
Cell Rep. 2017 Jan 17;18(3):804-815
pubmed: 28099856
Microb Pathog. 2021 Mar;152:104762
pubmed: 33524563
Ann Neurol. 2016 Oct;80(4):479-89
pubmed: 27464346
Viruses. 2016 Nov 29;8(12):
pubmed: 27916837
Antiviral Res. 2017 Jul;143:230-236
pubmed: 28461070
Drugs. 1987 Oct;34(4):411-37
pubmed: 3315624