Aziridine-Functionalized 1,3,5-Triazine Derivatives as Promising Anticancer Agents: Synthesis, DFT Study, DNA Binding Investigations and In Vitro Cytotoxic Activity

Herein, we report a synthesis and characterization of aziridine-functionalized 1,3,5-triazine derivatives. Electronic structure and the most preferable geometry of substances were calculated by DFT method. DNA binding investigations were conducted as part of the biomedicinal research as well as the cytotoxic activity of these compounds was evaluated using in vitro assays toward Huh-7 and A549 cancer cell lines and HEK-293 normal cell line. The results demonstrate that some of the synthesized compounds exhibit potent cytotoxic activity ([5-[[4,6-bis(aziridin-1-yl)-1,3,5-triazin-2-yl]amino]-2,2-dimethyl-1,3-dioxan-5-yl]methanol (1) and 4,6-di(aziridine-1-yl)-N-(2,2,5-trimethyl-1,3-dioxane-5-yl)-1,3,5-triazine-2-amine (9)), making them potential candidates for further development as anticancer agents.