Synthesis, molecular docking, and anticancer study of some new [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazines

Abstract

A new series of fused [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazines was synthesized by the reaction of 3-hydrazino- 5-phenyl-4H-1,2,4-triazole-4-amine [4] with various aromatic aldehydes in present piperidine as catalyst. The newly synthesized compounds exhibited an anticancer effect when docked inside the C-Met tyrosin kinase receptor, as shown by their docking scores ranging from -6.058 to -4.853 Kcal/mol. In contrast, crizotinib binding affinity is -3.211 Kcal/mol for anticancer efficiency. Preliminary anticancer testing revealed that the compounds exhibit activity agents against hepG2 and HdFn cell lines. It showed the highly cytotoxic effect of the synthesized compound on the hepG2 Cell line (μg/mL 99.73), where no cytotoxic effect was observed on normal human cells (HdFn Cell line).. KEYWORDS :Molecular docking anticancer, Triazolotetrazine, Triazolylhydrazine