Faculty Publications
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Item Synthesis and in vitro Screening of Pyrazine-2-Carbohydrazide Derivatives as Potential Antimicrobial Agents(World Scientific, 2024) Naik, S.; Dinesha, P.; Udayakumar, U.; Shetty, V.P.; Prabhu, C.; Deekshit, V.K.Herein, we report the design of a new set of pyrazine-2-carbohydrazide derivatives (T1-T20) and in silico investigations to evaluate their inhibition activity against the enzyme, decaprenylphosphoryl-β-D-ribose 2′-epimerase (DprE1). The derivatives interact with the Cys387 residue of the enzyme's active site through hydrogen bonds. Further, we synthesized these compounds and evaluated their efficacy against the M. tuberculosis H37Rv strain. Compounds T16 and T19 displayed promising antitubercular activity, boasting a minimal inhibitory concentration of 1.56 μg/mL. Furthermore, we assessed the antibacterial activity of these compounds against a range of pathogens, including S. aureus, S. mutans, E. coli and S.Typhi. Additionally, we evaluated their antifungal potency against A. niger. Notably, compounds T4, T8, T9, T16 and T19 exhibited noteworthy antibacterial activity against tested bacterial strains. Compounds T4, T9, T16, T17, T18 and T19 showed significant inhibition activity against A. niger. Importantly, all active compounds demonstrated low cytotoxicity, with IC50 values exceeding 300 μM, ensuring no harm to normal cells. To gain a deeper understanding of these compounds, we conducted in silico investigations to evaluate their pharmacokinetics and pharmacochemical properties. Additionally, we employed DFT studies to explore the electronic characteristics of these compounds, providing valuable insights into their potential applications in the pharmaceutical field. © 2024 World Scientific Publishing Company.Item Synthesis, Computational, and Photophysical Probing Interactions of Novel Isatin-Incorporated Thiazolyl-Coumarins as Potent Antitubercular Agents(John Wiley and Sons Inc, 2025) Vinay, K.K.; Bodke, Y.D.; Naik, S.; Udayakumar, U.In this work, we reported the synthesis of a novel series of isatin-incorporated thiazolyl-coumarin derivatives 4(a–h) by a one-pot three-component reaction of substituted isatin, thiosemicarbazide, and 3-(2-bromoacetyl) coumarin. The structures of the coumarin-thiazole scaffolds were precisely established by their IR, NMR, and HRMS spectral data. The UV–Vis absorption study of target molecules was investigated in six different solvents. Geometrical optimization, molecular electrostatic potential regions, and quantum chemical parameters were assessed using density functional theory (DFT) to explore the electronic properties of thiazolyl-coumarin derivatives. The synthesized compounds were screened for their in vitro antimycobacterial activity against Mycobacterium tuberculosis; all derivatives exhibited excellent antitubercular efficacy with MIC ? 3.25 µg/mL; among them, 4c and 4f were the most potent with a MIC of 1.56 µg/mL. Furthermore, in silico molecular docking analyses against the enoyl-ACP reductase (InhA) enzyme were conducted; all target ligands demonstrated favorable binding interactions within the active site of the InhA enzyme. © 2025 Wiley-VCH GmbH.Item Synthesis, Characterization, Computational, and Photophysical Investigation of Novel Pyran-Azo Bridged Benzothiazoles and Their Biological Studies(John Wiley and Sons Inc, 2025) Vinay, K.K.; Bodke, Y.D.; Naik, S.; Udayakumar, U.In this study, we reported the synthesis of novel heterocyclic azo dyes 4(a-h) by the conventional diazo-coupling reaction of 4-hydroxy-6-methyl-2-pyrone with various benzothiazole amines. The molecular structures of the target molecules were precisely assessed using different spectroscopic (FT-IR, NMR, and HRMS) studies. Through density functional theory (DFT) study, molecular geometry, frontier molecular orbitals, global reactivity parameters, and molecular electrostatic potential regions were investigated to explore the electronic properties of azo dyes. The in vitro antimycobacterial screening of target compounds was tested against M. tuberculosis, and the results showed that compounds 4b and 4e exhibited promising activity with MIC of 3.25 µg mL?1. Compound 4b exhibited significant activity against S. aureus and S. mutans, with MIC values of 0.0195 and 0.625 mg mL?1, respectively. Compounds 4b and 4e exhibited similar sensitivity to the tested fungal strain A. niger, with a MIC of 0.0195 mg mL?1. The in silico molecular docking study was conducted against the receptor enoyl-ACP reductase to evaluate the binding affinity of the target compounds; derivatives 4b and 4e showed the highest docking scores of ?9.2 and ?9.1 kcal mol?1, respectively. Furthermore, the active compounds 4b and 4e exhibited low cytotoxicity, and none of them posed harm to normal cells. © 2025 Wiley-VCH GmbH.Item Imidazo[1,2-a]pyrimidine-Linked Pyridine, Pyrazine, and Pyrimidine Derivatives: Design, Synthesis, and Antitubercular Activity Evaluation(John Wiley and Sons Inc, 2025) Puttachari, D.; Naik, S.; Veeranagaiah, N.S.; Udayakumar, U.In this study, a molecular hybridization strategy was used to design a series of imidazo[1,2-a]pyrimidine-linked pyridine, pyrazine, and pyrimidine derivatives (T1–T20) and the hybrid compounds were synthesized via a multistep procedure. The structure of one of the target compounds T11, was studied using single-crystal X-ray diffraction investigation. These final molecules were thoroughly tested against Mycobacterium tuberculosis H37Rv strain, and compound T11 showed the best activity with MIC of 0.8 µg/mL, while compounds T5 and T18 showed promising inhibition activity (MIC 3.12 µg/mL). The target compounds were further tested for antibacterial activity against Staphylococcus aureus and Escherichia coli, finding the MIC and MBC values. Many of the compounds exhibited notable antibacterial properties. The promising anti-TB drugs (T5, T11, and T18) were shown to be nontoxic in toxicity studies on VERO cell lines. The combined results from in silico ADME, molecular docking, and DFT studies indicate that the active compounds possess strong potential as antitubercular candidates. © 2025 Wiley-VCH GmbH.