Novel -Acyl Hydrazone Compounds as Promising Anticancer Agents: Synthesis and Molecular Docking Studies.

In this study, a new series of -acyl hydrazones , , and , starting from methyl δ-oxo pentanoate with different substituted groups , were synthesized as anticancer agents. The structures of obtained target molecules were identified by spectrometric analysis methods (FT-IR, H NMR, C NMR, and LC-MS). The antiproliferative activity of the novel -acyl hydrazones was evaluated on the breast (MCF-7) and prostate (PC-3) cancer cell lines by an MTT assay. Additionally, breast epithelial cells (ME-16C) were used as reference normal cells. All newly synthesized compounds , , and exhibited selective antiproliferative activity with high toxicity to both cancer cells simultaneously without any toxicity to normal cells. Among these novel -acyl hydrazones, showed the most potent anticancer activities with IC values at 7.52 ± 0.32-25.41 ± 0.82 and 10.19 ± 0.52-57.33 ± 0.92 μM against MCF-7 and PC-3 cells, respectively. Also, molecular docking studies were applied to comprehend potential molecular interactions between compounds and target proteins. It was seen that the docking calculations and the experimental data are in good agreement.