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 ¹H NMR, ¹³C 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 IC₅₀ (7.83, 7.58, 9.47, and 8.65 μM, respectively) against A549 compared with Gefitinib (IC₅₀, 6.77 μM) and IC₅₀ (6.98, 6.69, 10.18, and 7.97 μM, respectively) against HepG2 compared with Sorafenib (IC₅₀, 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.