Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Design, synthesis, single-crystal X-ray and docking studies of imidazopyridine analogues as potent anti-TB agents Subject The topic of the resource Anti-TB; DFT study; Docking; Imidazopyridine; Single crystal X-ray diffraction Description An account of the resource 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 Creator An entity primarily responsible for making the resource 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. Source A related resource from which the described resource is derived Journal of Molecular Structure, Vol-1295 Publisher An entity responsible for making the resource available Elsevier B.V. Date A point or period of time associated with an event in the lifecycle of the resource 2024-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.molstruc.2023.136540" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.molstruc.2023.136540</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85171791417&amp;doi=10.1016%2Fj.molstruc.2023.136540&amp;partnerID=40&amp;md5=5c8b728f17e0f85cdbda5d7a83bb59cc" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85171791417&amp;doi=10.1016%2fj.molstruc.2023.136540&amp;partnerID=40&amp;md5=5c8b728f17e0f85cdbda5d7a83bb59cc</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 222860; CODEN: JMOSB Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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