Based on the benzimidazole molecule, two new series of 2-mercaptobenzimidazole derivatives contain different substitutions one at the mercapto (SH) group (different amines) and the second at N1 of the benzimidzole ring (different phenyl moiety) were synthesized in this research. The structures of the synthesized compounds were verified utilizing mass spectroscopy, fundamental analysis data, 1H-NMR, 13C-NMR, and FT-IR spectroscopic methods. The cytotoxicity efficacy of the target drugs were assessed using MTT assays and their interactions with the target enzymes of the human oestrogen and the epidermal growth factor receptors were predicted using molecular docking. Compound 6C demonstrated a very good cytotoxicity result against MCF-7 cancer cells with an IC50 of 62.20 µM, which is comparable to the standard 4-hydroxytamoxifen, which has an IC50 of 70.27 µM. Compound 2C demonstrated very good effects against A549 cancer cells, which has an IC50 of 72.28 µM, which is comparable to the standard gefitinib, which has an IC50 of 75.10 µM, and the docking results show compound 2C has an energy of binding of -7.26 Kcal/mol, which is comparable to the standard gefitinib, which has an energy of -7.69 Kcal/mol, while compound 2C and 3C have energy of -9.23,-8.94 Kcal/mol, respectively, which is comparable to the standard 4-hydroxytamoxifen, which has a binding energy of -9.11 Kcal/mol. Also, computational programmes were used to determine the compounds' drug-like properties, showing that all derivatives had good results. These findings propose that these inhibitors may be helpful in the progression of new anticancer medications in the future.
Nadhum et al. (Thu,) studied this question.