Copyright (c) 2026 Potharaju Sunil Kumar, Rambabu Bhukya, Goli J. Rupasree, Nampally Rajitha, Nalaparaju Nagaraju, Ramchander Jadhav
This work is licensed under a Creative Commons Attribution 4.0 International License.
Design, Synthesis, Molecular Docking Studies and Biological Evaluation of Novel Imidazole–1,2,3-Triazole Hybrid Derivatives as Anticancer and Antimicrobial Agents
Corresponding Author(s) : Ramchander Jadhav
Asian Journal of Chemistry,
Vol. 38 No. 6 (2026): Vol. 38 Issue No 6, 2026
Abstract
The development of multifunctional heterocyclic hybrids offers a promising strategy for novel therapeutic discovery. In this study, a series of imidazole–triazole derivatives incorporating a 6-nitrobenzo[d][1,3]dioxole moiety were designed and synthesised and their structures were confirmed by IR, NMR and mass spectrometry. The synthesised compounds were evaluated for anticancer activity against MCF-7 cells, cytotoxicity toward NIH/3T3 normal cells and antimicrobial activity against selected strains. Among them, compound 6f displayed the highest cytotoxic potency, while compounds 6d, 6e and 6i also demonstrated significant activity. Structure–activity relationship studies indicated that both electronic and steric properties of substituents strongly influence biological activity, with electron-withdrawing groups generally enhancing anticancer potency. Molecular docking studies against the EGFR tyrosine kinase domain (PDB ID: 6LUD) revealed favourable ligand–protein interactions and compound 6f exhibited the highest binding affinity with a docking score of -9.4 kcal/mol and hydrogen bond interaction with SER797. The docking protocol was validated with an RMSD value of 1.12 Å using the co-crystallised ligand osimertinib. The obtained results suggest that these imidazole–triazole hybrids may serve as promising lead molecules for further optimisation and biological investigation as potential anticancer agents.
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- E. Vitaku, D.T. Smith and J.T. Njardarson, J. Med. Chem., 57, 10257 (2014); https://doi.org/10.1021/jm501100b
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M. Karnatak, P. Chak, D. Chaudhary and A. Kumar, Mini-Rev. Med. Chem., (2026);https://doi.org/10.2174/0113895575438924260331114108
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S. Shalini, N. Kumar, S. Drabu and P. Sharma, Beilstein J. Org. Chem., 7, 668 (2011); https://doi.org/10.3762/bjoc.7.79
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S. Morphy and Z. Rankovic, J. Med. Chem., 48, 6523 (2005); https://doi.org/10.1021/jm058225d
A.K. Jordão, V.F. Ferreira, T.M.L. Souza, G.G. de Souza Faria, V. Machado, J.L. Abrantes, M.C.B.V. de Souza and A.C. Cunha, Bioorg. Med. Chem., 19, 1860 (2011); https://doi.org/10.1016/j.bmc.2011.02.007
R. Kharb, P.C. Sharma and M.S. Yar, J. Enzyme Inhib. Med. Chem., 26, 1 (2011); https://doi.org/10.3109/14756360903524304
S. Kumar, B. Narasimhan and P. Sharma, Eur. J. Med. Chem., 46, 2816 (2011); https://doi.org/10.1016/j.ejmech.2011.04.002
P.P. Seth, C.R. Allerson, A. Berdeja and E.E. Swayze, Bioorg. Med. Chem. Lett., 21, 588 (2011); https://doi.org/10.1016/j.bmcl.2010.10.025
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K. Chevula, P. Chennamsetti, N. Nagaraju, N. Patnam, S. Balabadra, P. Bhadraiah, I.R. Urma, K. Reddy and V. Manga, Chem. Biodivers., 22, e01142 (2025); https://doi.org/10.1002/cbdv.202501142
