Synthesis of Small Molecule 1,2,4‐Triazole Hybrids as Anticancer Agents Against HepG2 and HeLa Cell Lines

ABSTRACT Four small molecule libraries of 1,2,4‐triazole hybrids were synthesized and screened for their in vitro anticancer activity against HepG2 cell lines using tunicamycin as standard reference. Among four libraries, benzoxazole library demonstrated promising cell viabilities in comparison to the reference drug, and the pyrimidine library presented poor results. In cyclohexane library, compound 9b displayed potent activity against both the cell lines with IC 50 value of 8.92 ± 0.89 µM and 8.54 ± 0.81 µM. Compound 5b in benzoxazole library demonstrated the second most potent activity against both the cells with IC 50 value of 10.92 ± 0.89 µM and 10.63 ± 0.81 µM. Compound 5a presented promising activity with an IC 50 value of 12.03 ± 1.03 µM and 11.45 ± 0.92 µM against both the cells. In addition, the designed molecules are nontoxic to the non‐cancer cell lines Hek 293 cells. The molecular docking screening of these ligands demonstrated attractive binding affinities toward the crystal structure of ERα. Predicted the physiochemical properties of all molecules and obtained favorable drug‐likeness properties.