Synthesis, Molecular Docking, and Biological Evaluation of Pyridin-3-yl-Pyrimidin-2-yl-Triazole Derivatives as Anti-cancer Agents

In this work, novel imatinib-based compounds were synthesized, characterized, and evaluated against, PC3, Panc1, MDA-MB-231, and K562. The synthetic procedure was started from methyl-4-hydroxy benzoate and afforded the desired compounds through six steps. Among synthesized compounds, N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((1-(2-((4-methyl-3-nitrophenyl)amino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzamide, 11q was found effective against cancer cell lines. Interestingly, the activity of compound 11q was higher than Imatinib (as the standard control). Besides, three-dimensional cell culture along with DAPI-staining assay was performed to get insight about the mechanism of activity. Molecular docking pointed out that triazole moiety formed hydrogen bond and has an important effect on observed activity.