Mechanosynthesis and computational studies of new imidazole-based selenium adducts as potential anticancer agents against human prostate and cervical cancer

The prepared compounds exhibited higher cytotoxicity against cancer cell lines than against normal cells. The results revealed that selenium adducts were more potent than their respective azolium salts. Among the test compounds, <b>C₃</b> showed significant anticancer potential against both PC3 and HeLa cell lines with reasonably good IC₅₀ values of 5.75 ± 0.21 µM and 7.86 ± 0.12 µM, respectively. Theoretical studies, comprising molecular docking and DFT analysis, reinforced the experimental results and suggest that selenium adducts can be used as new anticancer agents.