Discovery of Novel Benzimidazole Hybrids: Molecular Docking and Anticancer Evaluation

The present study focuses on the design, synthesis, and anticancer evaluation of novel anilinesubstituted benzimidazole derivatives. A 2D-QSAR analysis was carried out on 30 known benzimidazole analogues using multiple linear regression (MLR) to identify key structural features influencing anticancer activity. The resulting predictive QSAR model was used to estimate the pIC₅₀ values of newly designed compounds. Computer-aided drug design (CADD) techniques helped select the most promising analogues based on Lipinski’s rule of five, druglikeness, docking scores, and predicted toxicity.Selected compounds were synthesized and confirmed using melting point, Rf values, IR, NMR, and Mass spectral analysis. Their in vitro anticancer activity was evaluated against the MCF-7 breast cancer cell line by MTT assay. Among the synthesized derivatives, compound 2AD exhibited the best cytotoxic activity with an IC₅₀ of 132.80 µg, comparable to the standard drug.Overall, the study identifies promising benzimidazole derivatives with significant anticancer potential and provides a strong foundation for future optimization and drug development.