Synthesis, biological evaluation, and molecular docking studies of 1,3,4-oxadiazole derivatives possessing 1,4-benzodioxan moiety as potential anticancer agents.

Abstract In present study, a series of new 1,3,4-oxadiazole derivatives containing 1,4-benzodioxan moiety ( 6a – 6s ) as potential telomerase inhibitors were synthesized. The bioassay tests demonstrated that compounds 6k , 6l , 6m , 6n and 6s exhibited broad-spectrum antitumor activity with IC 50 concentration range from 7.21 μM to 25.87 μM against the four cancer cell lines, HEPG2, HELA, SW1116 and BGC823. Moreover, all the title compounds were assayed for telomerase inhibition using the TRAP-PCR-ELISA assay. The results showed compound 6k possessed the most potent telomerase activity (IC 50  = 1.27 ± 0.05 μM). Docking simulation was performed to position compound 6k into the active site of telomerase (3DU6) to determine the probable binding model.