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Breast cancer is the most frequent female cancer and second cause of cancer-related deaths among women around the world. Two thirds of breast cancer patients have hormone-dependent tumors, which is very likely be treated with hormonal therapy. Aromatase is involved in the biosynthesis of estrogen thus a critical target for breast cancer. In this study, in order to identify new aromatase enzyme inhibitors, a series of benzimidazole-1,3,4-oxadiazole derivatives were synthesized and characterized by  1 H NMR,  13 C NMR, and MS spectra analyses. In the  in vitro  anticancer assay, all the compounds tested anticancer activities using MTT-based assay against five cancer cell lines (MCF-7, A549, HeLa, C6, and HepG2). Among them, compound  5a  exhibited the most potent activity with IC 50  values of 5.165 ± 0.211 μM and 5.995 ± 0.264 μM against MCF-7 and HepG2 cell lines. Compound  5a  was included in the BrdU test to determine the DNA synthesis inhibition effects for both cell types. Furthermore, compound  5c  was also found to be more effective than doxorubicin on the HeLa cell line. The selectivity of anticancer activity was evaluated in NIH3T3 cell line.  In vitro,  enzymatic inhibition assays of aromatase enzyme were performed for compound  5a  acting on the MCF-7 cell line. For compound  5a ,  in silico  molecular docking and dynamics simulations against aromatase enzyme was performed to determine possible protein-ligand interactions and stability. DFT study was performed to evaluate the quantum mechanical and electronic properties of compound  5a . Finally, the theoretical ADME properties of the potential aromatase inhibitor compound  5a  were analyzed by calculations. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors