Faculty Publications
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Item Indole-3-carbinol and 1,3,4-oxadiazole hybrids: Synthesis and study of anti-proliferative and anti-microbial activity(CSIRO, 2015) Gokhale, N.; Panathur, N.; Udayakumar, U.; Kumsi, M.In the present study, molecular hybrids of indole-3-carbinol and 1,3,4-oxadiazole-2-thiols have been designed and synthesized. The thiol analogues consisted of diversely substituted benzyl and alkyl groups with different electronic properties. The structures of all the newly synthesized scaffolds and target compounds were ascertained using 1H NMR, 13C NMR, mass spectrometry, and elemental analyses. All the final compounds were screened in vitro for their anti-proliferative and anti-microbial activity. Three compounds showed excellent anti-proliferative activity with more than 70% cell growth inhibition against three cancer cell lines, HepG2 (human liver hepatocellular carcinoma), HeLa (human cervix carcinoma), and MCF-7 (human breast carcinoma). In the anti-microbial studies, compounds with electron-withdrawing fluoro or nitro substituent displayed appreciable activity similar to that of standard drugs. Also, the final compounds are non-toxic to non-cancerous Vero cell line. © 2015 CSIRO.Item Design, synthesis and molecular docking of 5-fluoro indole derivatives as inhibitors of PI3K/Akt signalling pathway in cervical cancer(Elsevier B.V., 2024) Etikyala, U.; Reddyrajula, R.; Pasha, A.; Udayakumar, U.; Pawar, S.C.; Vijjulatha, V.The PI3K/Akt signalling pathway promotes variety of cellular processes and the inhibition of PI3K/Akt signalling pathway could lead to decrease in tumour growth effectively in cancer cells. AD412, an indole derivative, is a potent immunosuppressive agent which also reported as an anticancer agent through significant inhibition of PI3K/Akt signalling pathway. In this current work, we designed and synthesized the two diverse lead series of 5-fluoro indole derivatives (6a-l and 11a-l) by specific structural modifications of AD412. In total, 24 new derivatives were evaluated for their antiproliferative activity against two cervical cancer cell lines (HeLa and SiHa) and a normal cell line (HEK 293). Among them, 6e exhibited excellent antiproliferative activity against HeLa and SiHa cells with IC50 values of 9.366 and 8.475 µM respectively, as well displayed a low toxicity profile. Further, 6e inhibited the migration and invasion of HeLa cells in a dose-dependent manner by affecting the synthesis of DNA. Moreover, the Western blot analysis revealed that 6e could inhibit cervical cancer progression by downregulating the PI3K-p85 and phosphorylation of Akt in Hela cells. In vitro mechanism studies demonstrated that 6e could significantly increase apoptosis in HeLa cells by upregulating the expression of proapoptosis related protein Bax. The binding mechanism and the activity profile of 5-fluoro indole derivatives were validated by employing molecular docking studies against the active sites of Akt and PI3K enzymes. In addition, in silico ADME and pharmacokinetic parameters prediction of compound 6e resulted in good oral bioavailability. Therefore, compound 6e could be a lead compound for further development of PI3K/Akt inhibitors and anticancer agents. © 2024Item 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.