Designing novel possible kinase inhibitor derivatives as therapeutics against Mycobacterium tuberculosis: An in silico study.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
13 03 2019
13 03 2019
Historique:
received:
08
06
2018
accepted:
18
02
2019
entrez:
15
3
2019
pubmed:
15
3
2019
medline:
29
9
2020
Statut:
epublish
Résumé
Rv2984 is one of the polyphosphate kinases present in Mycobacterium tuberculosis involved in the catalytic synthesis of inorganic polyphosphate, which plays an essential role in bacterial virulence and drug resistance. Consequently, the structure of Rv2984 was investigated and an 18 membered compound library was designed by altering the scaffolds of computationally identified inhibitors. The virtual screening of these altered inhibitors was performed against Rv2984 and the top three scoring inhibitors were selected, exhibiting the free energy of binding between 8.2-9 kcal mol
Identifiants
pubmed: 30867456
doi: 10.1038/s41598-019-40621-7
pii: 10.1038/s41598-019-40621-7
pmc: PMC6416319
doi:
Substances chimiques
Antitubercular Agents
0
Protein Kinase Inhibitors
0
Isoniazid
V83O1VOZ8L
Rifampin
VJT6J7R4TR
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
4405Références
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