Faculty Publications

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    Synthesis, computational and UV–Vis absorption studies of novel sulfathiazole azo sulfonamides acting as potent antitubercular agents
    (Elsevier B.V., 2025) K?k?, V.; Bodke, Y.D.; Naik, S.; Udayakumar, U.; O?, N.; Krishnamurthy, C.
    In this work, we have reported the synthesis of unprecedented sulfonamide azo dyes 4(a-j) by the diazo-coupling reaction of sulfathiazole with various coupling components. Different spectroscopic techniques, like FT-IR, NMR (1H and 13C), and HRMS, were used to precisely assess the structures of the target molecules. The UV–Vis absorption study was conducted using variety of organic solvents. Quantum chemical calculations, geometrical optimization, and molecular electrostatic potential regions of all sulfathiazole azo colorants were explored using (DFT)/B3LYP method. The efficacy of the synthesized dyes in combatting M. tuberculosis was examined using the MABA assay; the derivatives 4c and 4h demonstrated promising activity with MIC of 1.56 µg/mL. Further, in silico molecular docking study was performed to elucidate the interactions with enoyl-ACP reductase. Target compounds were screened for their antimicrobial activity using the broth microdilution method against two gram-positive, two gram-negative bacterial strains, and a fungal strain. The cytotoxic potential of the active compounds was assessed using the MTT assay against the Vero cell line. © 2024 Elsevier B.V.
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    Click chemistry assisted synthesis of imidazo[1,2-a]pyrimidine-1,2,3-triazole hybrids as promising antitubercular agents: Design, characterization, in-vitro biological evaluation, molecular docking, DFT and in-silico ADME studies
    (Elsevier B.V., 2025) P, D.; Naik, S.; Veeranagaiah, N.S.; Udayakumar, U.
    In this work, the molecular hybridization approach was employed to design a series of imidazo[1,2-a]pyrimidine -1,2,3-triazole derivatives (P1-P18), and the designed hybrid molecules were synthesized using a click chemistry protocol. The structure of one of the final compounds P10, was validated by single-crystal X-ray diffraction investigation. Among these 18 compounds, P3, P13, and P15 demonstrated encouraging antitubercular action against the M. tuberculosis H37Rv strain with minimum inhibitory concentrations (MIC) of 12.05 and 11.95 µM of (P3 and P13) or 6.75 µM (P15). In addition, at various concentrations, the target compounds demonstrated strong antifungal activity against P. anomala and A. flavus and antibacterial activity against S. aureus and Escherichia coli. The potent anti-TB agents (P3, P13, and P15) are non-toxic in the toxicity test performed using VERO cell lines. Furthermore, In-silico ADME, molecular docking (with InhA and CYP121), and DFT analysis data revealed that the active compounds have substantial potential as candidates for the development of novel antitubercular medicines. © 2025 Elsevier B.V.