Design, synthesis and antiproliferative properties of 7-azaindole linked imidazole - 1,2,3-triazole hybrids and computational screening.

A series of 7-Azaindole Linked Imidazole 1,2,3-Triazole hybrids were synthesized and assessed for their anticancer activity across five distinct cancer cell lines: DU-145 (prostate cancer), MCF-7 (breast cancer), HCT 116 (colon cancer), HeLa (cervical cancer), and HepG2 (liver cancer). In the series, compound 7j demonstrated significant efficacy against human breast cancer cells, specifically MCF-7. Cell cycle analysis demonstrated that this compound caused cell cycle arrest at the G2/M phase and triggered apoptosis. The findings were additionally validated through Hoechst staining and the Annexin V-FITC assay. The molecular docking study was conducted using the crystal structure of the epidermal growth factor receptor with ligands 7 g and 7j, which demonstrated optimal binding energy values and notable binding interactions, such as hydrogen bonds, π-π stacking, and various hydrophobic interactions, suggesting their binding efficiency in a favourable manner.