QSAR modeling and molecular docking studies on benzimidazole derivatives as anticancer agents

Abstract. The triple-negative breast cancer cell line MDA-MB-231 has been known as one of the most tenacious cells and paid attention by many researchers. A two-dimension quantitative structure-activity relationship (2D-QSAR) model 131 benzimidazole derivatives was developed to relate chemical–biological interactions predicted half maximal inhibitory concentration (IC50) against line. 2D-QSAR obtained satisfactory internal external validation parameters such square correlation coefficient R2 = 0.904 concordance CCC 0.867. applied on 35 synthesized benzimidazoles predict IC50 values. results showed that with less than 50 µM displayed a quite similarity between experimental values (Ra2 0.924). molecular docking study investigated clarify binding mode potential (BLMM, BL3H) into topoisomerase I-DNA complex. revealed they intercalated interacted crucial amino acids in site complex hydrogen bonds hydrophobic compared standard drug camptothecin.