A Click Synthesis, Molecular Docking and Anticancer Studies of Benzo[ d ]azepine‐1,2,3‐triazole Hybrids Against Breast and Lung Cancer Cell‐Lines

Abstract A novel click chemistry‐mediated adducts as hybrids of triazole with benzo[ d ]azepine ( 10a – j ) have been synthesized and structurally characterized by various spectroscopic techniques. The structure consists of a discrete type of cluster, 7,8‐dimethoxy‐1,3‐dihydro‐2 H ‐benzo[ d ]azepin‐2‐one linked with 1,2,3‐triazole by methylene bridge and amidic linkages. The in vitro antitumor activity of synthesized compounds (10a–j) was evaluated against human breast cancer (MCF‐7) and human lung cancer (A549) cells. Among the series, compounds 10g (4‐NO 2 ) and 10h (3,4‐diF) exhibited the highest potency, demonstrating the lowest IC 50 values, compound 10g displayed the strongest activity against A549 cell line, with an IC 50 of 43.99 µM, outperforming the standard drug (IC 50  = 49.67). Meanwhile, 10h was most effective against MCF‐7 cells, with an IC 50 of 49.93 µM compared to the reference drug (IC 50 50.21). Molecular docking studies revealed that both 10g and 10h exhibit strong binding affinities, with binding energies of −11.4 kJ/mol and −10.6 kJ/mol, respectively. These compounds form 4–5 hydrogen bonds with key residues such as Lys B: 254 and Thr A: 145, suggesting a strong interaction with the target proteins.