<i>In vitro</i> and <i>in silico</i> exploration of newly synthesized triazolyl- isonicotinohydrazides as potent antitubercular agents
Rajubai D. Bakale, Pramod S. Phatak, Sanket Rathod, Prafulla B. Choudhari, Estharla Madhu Rekha, Dharmarajan Sriram, Ravibhushan S. Kulkarni, Kishan P. Haval
Journal of Biomolecular Structure and Dynamics · 2023-12
Abstract
studies with the known antitubercular target (PanK). The drug-likeness, density functional study, molecular docking, and molecular dynamics simulation studies of isoniazid-triazole derivatives validated the ability to form a stable complex with Pantothenate kinase (PanK), which will result in inhibiting the Pantothenate kinase (PanK). Therefore, the results obtained indicate that this class of compounds may offer candidates for future development, and positively provide drug alternatives for tuberculosis treatment.Communicated by Ramaswamy H. Sarma.
MeSH terms
- Isoniazid
- Ethambutol
- In silico
- In vitro
- Ciprofloxacin
- Chemistry
- Docking (animal)
- Triazole
- Mycobacterium tuberculosis
- MTT assay
- Cytotoxicity
- 1,2,3-Triazole
- Click chemistry
- Stereochemistry
- Antimycobacterial
- Combinatorial chemistry
- Pharmacology
- Tuberculosis