Design, synthesis and biological evaluation of a 4,6-di(aziridin-1-yl)-1,3,5-triazine–benzimidazole hybrid as a potential dual-targeting anticancer agent

Key Points

• The aim is to design and evaluate a new anticancer agent that targets PARP-1 and has dual action against tumor cells.
• Docking and molecular dynamics were used to predict binding modes to PARP-1.
• In vitro cytotoxicity assays were conducted on HCT-116, U87, HeLa, and A549 cell lines.
• In vivo studies were performed using A549 and HCT-116 xenograft models to assess tumor growth inhibition.
• The compound showed IC50 values of 14.12, 33.52, 44.60, and 26.4 µM against various cell lines.
• In vitro genotoxicity assays revealed dose-dependent DNA damage in HCT-116 cells.
• In vivo, the compound inhibited tumor growth by up to 75.1% in A549 xenografts and showed up to 82.9% tumor growth inhibition at a specific dose in HCT-116 xenografts.