Biological and in Silico Studies on the Benzimidazole-Based Compounds

Two 1,2-disubstituted benzimidazole-based compounds (2 and 3) were synthesized in this study. The antiproliferative activities of these compounds 1-(4-methylbenzyl)-2-p-tolyl-1H-benzo[d]imidazole (2), 1-(3-methoxybenzyl)-2-p-tolyl-1H-benzo[d]imidazole (3) together with cisplatin as a positive control drug were performed by the MTT method against the MDA-MB-231 breast cancer cell line. Compound 2 exhibited relatively higher cytotoxic activity. Molecular docking studies of compounds were performed against five breast cancer targets (PARP5A, PARP1, Bcl-2, JAK2, CDK4). By interacting with these targets, effective amino acid residues and binding parameter values in the binding site were determined. © The Tunisian Chemical Society and Springer Nature Switzerland AG 2024.