Design, synthesis, single-crystal X-ray and docking studies of imidazopyridine analogues as potent anti-TB agents
- Title
- Design, synthesis, single-crystal X-ray and docking studies of imidazopyridine analogues as potent anti-TB agents
- Creator
- K S.D.; Keri R.S.; Reddy D.S.; M S.K.; Naik L.; Kumar A.; Kadam N.; Patil P.N.; H S.; Padmashali B.
- Description
- With the intent to discover new anti-TB compounds, new imidazopyridine analogues were synthesized through Schiff-base reaction. The newly developed imidazopyridines (I1-I8) were characterized using spectroscopic and elemental analysis. In addition the structure of compound I3 was elucidated by the single crystal X-ray diffraction technique. The global chemical reactivity descriptor parameter was calculated using theoretically DFT-B3LYP-631G(d) basis set which estimated HOMO-LUMO value and results are discussed. All the newly synthesized compounds were screened for their in vitro anti-tubercular activity, while the most active compounds were subjected to a cytotoxicity assay on Vero cell lines. Most of the tested compounds exhibited significant anti-TB activity with MIC in the range 3.12 12.5 ?g/mL. Among the synthesized, compound I2 and I7 were found to be more active than the standard anti-TB drug streptomycin and comparable activity to pyrazinamide. A cytotoxicity study on Vero-cell lines confirmed the nontoxic nature of compound I2 and I7 indicating good safety profile. The molecular docking studies on PDB IB: 4ED4 enzyme of Mycobacterium tuberculosis was conducted to investigate mechanisms of anti-TB activity. The compounds displayed excellent hydrogen binding interactions and docking scores against MTB, which were in accordance with the results and further supported its credibility. 2023
- Source
- Journal of Molecular Structure, Vol-1295
- Date
- 2024-01-01
- Publisher
- Elsevier B.V.
- Subject
- Anti-TB; DFT study; Docking; Imidazopyridine; Single crystal X-ray diffraction
- Coverage
- K S.D., Department of Chemistry, School of Basic Science, Rani Channamma University, Karnataka, Belagavi, 591156, India; Keri R.S., Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Karnataka, Bangalore, 562112, India; Reddy D.S., Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Karnataka, Bangalore, 562112, India; M S.K., Department of Physics, Yuvaraja's College, University of Mysore, Karnataka, Mysuru, 570005, India; Naik L., Department of Physics and Electronics, CHRIST University, Bangalore, 560029, India; Kumar A., Centre for Nano and Material Sciences, Jain (Deemed-to-be University), Jain Global Campus, Kanakapura, Karnataka, Bangalore, 562112, India; Kadam N., Sangolli Rayanna first grade constituent college Belagavi, 5900017, India; Patil P.N., Department of Chemistry, School of Basic Science, Rani Channamma University, Karnataka, Belagavi, 591156, India; H S., 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, Karnataka, Belagavi, 591156, India
- Rights
- Restricted Access
- Relation
- ISSN: 222860; CODEN: JMOSB
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
K S.D.; Keri R.S.; Reddy D.S.; M S.K.; Naik L.; Kumar A.; Kadam N.; Patil P.N.; H S.; Padmashali B., “Design, synthesis, single-crystal X-ray and docking studies of imidazopyridine analogues as potent anti-TB agents,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 27, 2025, https://archives.christuniversity.in/items/show/13348.