Synthesis, Molecular Docking Study, and Anticancer Activity of 7-Azaindole-1,2,3-triazol Bearing N-Benzamide Derivatives

Abstract In this study, a novel series of 7-azaindole-1,2,3-triazole bearing N -benzamide derivatives 3a – 3r were synthesized and fully characterized by 1 H NMR, 13 C NMR, and MS. The prepared compounds were tested against A549 and HepG2 cell lines by using MTT assay in vitro anticancer activity. Compounds 3d , 3l , 3q , and 3r exhibited the most promising, with IC 50 (7.83, 7.58, 9.47, and 8.65 μM, respectively) against A549 compared with Gefitinib (IC 50 , 6.77 μM) and IC 50 (6.98, 6.69, 10.18, and 7.97 μM, respectively) against HepG2 compared with Sorafenib (IC 50 , 5.65 μM). Further molecular docking studies showed that compounds 3d , 3l , 3q , and 3r can bind well to protein targets 3LXY, 4AGD, and 3WZE, so these compounds have the potential to be developed into multi-targeted kinase inhibitor.