ItemArticle

Imidazopyridine Hydrazine Conjugates as Potent Anti-TB Agents with their Docking, SAR, and DFT Studies

Title
Imidazopyridine Hydrazine Conjugates as Potent Anti-TB Agents with their Docking, SAR, and DFT Studies
Creator
Soumyashree D.K.; Reddy D.S.; Sunitha Kumari M.; Ravikumar R.; Kumar A.; Nagarajaiah H.; Vidya G.; Naik L.; Al-Asbahi B.A.; Kadam N.; Shanavaz H.; Padmashali B.
Description
Novel imidazopyridines hydrazine conjugates were designed and synthesized for their anti-tubercular (anti-TB) activity. A cytotoxicity assay was conducted with Vero cells to determine the safety profile of the most effective compounds. It was found that compound (IA3) (MIC=0.78 ?M) and (IA8) (MIC=1.12 ?M) were nearly 3.7 and 2.5 times more active than pyrazinamide. Based on Density functional theory (DFT), these molecules exhibited better charge transfer between molecular orbital's, which made them suitable for biological applications. Molecular docking on Mycobacterium tuberculosis InhA bound to NITD-916 (PDB: 4R9S) revealed that compounds possessed greater binding affinity towards proteins. In addition, the most active anti-TB compounds (IA3) and (IA8) exhibited high levels of interaction with the target protein and exceptional safety profile, suggesting they may prove to be effective leads for new drugs. 2024 Wiley-VCH GmbH.
Source
ChemistrySelect, Vol-9, No. 20
Date
2024-01-01
Publisher
John Wiley and Sons Inc
Subject
and X-ray; Anti-TB; DFT studies; Docking; Imidazopyridine
Coverage
Soumyashree D.K., Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi, Karnataka, 591156, India; Reddy D.S., Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Bangalore, Karnataka, 562112, India; Sunitha Kumari M., Department of Physics, Yuvaraja's College, University of Mysore, Mysuru, Karnataka, 570005, India; Ravikumar R., Department of Physics, Yuvaraja's College, University of Mysore, Mysuru, Karnataka, 570005, India; Kumar A., Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Bangalore, Karnataka, 562112, India; Nagarajaiah H., Department of Chemistry, School of Applied Sciences, REVA University, Yelahanka, Bangalore, 560064, India; Vidya G., Department of Chemistry, Dayananda Sagar College of Engineering, SM Hills, Kumaraswamy layout, Bengaluru, Karnataka, 560111, India; Naik L., Department of Physics and Electronics, CHRIST University, Bangalore, 560029, India; Al-Asbahi B.A., Department of Physics & Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Kadam N., Sangolli Rayanna First Grade Constituent College, Belagavi, 5900017, India; Shanavaz H., Department of Chemistry, Faculty of Engineering and Technology, Jain University, Jain Global Campus, Jakkasandra Post, Bangalore, 562112, India; Padmashali B., Department of Chemistry, School of Basic Science, Rani Channamma University, Belagavi, Karnataka, 591156, India
Rights
Restricted Access
Relation
ISSN: 23656549
Format
Online
Language
English
Type
Article

Collection

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Citation

Soumyashree D.K.; Reddy D.S.; Sunitha Kumari M.; Ravikumar R.; Kumar A.; Nagarajaiah H.; Vidya G.; Naik L.; Al-Asbahi B.A.; Kadam N.; Shanavaz H.; Padmashali B., “Imidazopyridine Hydrazine Conjugates as Potent Anti-TB Agents with their Docking, SAR, and DFT Studies,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 25, 2025, https://archives.christuniversity.in/items/show/13091.

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