Design, Synthesis, and In‐Silico Molecular Docking Studies of 1,2,3‐Triazole‐Bearing Oxepinopyridine Derivatives as Potent Anticancer Agents

A new series of oxepine–pyridine analogues (6a–k) incorporating 1,2,3‐triazole moieties was synthesized and evaluated for anticancer potential. The compounds were characterized using 1 H NMR, 13 HC NMR, mass spectrometry, and IR spectroscopy. In vitro cytotoxicity screening against HCT‐116, HCT‐15, HeLa, and MCF‐7 cell lines revealed promising results. Compounds 6b and 6g displayed strong inhibitory activity against HCT‐116 cells with IC 50 values of 5.9 ± 0.1 and 4.6 ± 0.2 µM, respectively. Several other analogues showed moderate to excellent activity, particularly against HeLa cells. Compounds 6d and 6e exhibited the highest efficacy against MCF‐7 cells, with IC 50 values of 12.6 ± 0.2 and 7.2 ± 0.2 µM, respectively. Molecular docking studies highlighted compound 6e as the most promising, forming extensive amino acid interactions with the active site of the STAT3B (1BG1) receptor, achieving a docking score of –10.85 kcal/mol. Furthermore, physicochemical and ADMET properties were predicted using Swiss ADME and ADMET lab 2.0, supporting favourable drug‐like characteristics. Overall, the study suggests that dihydrooxepine scaffolds with triazole incorporation offer an excellent structural framework for the development of potent anticancer agents.