Nitroimidazoles Part 10. Synthesis, crystal structure, molecular docking, and anticancer evaluation of 4-nitroimidazole derivatives combined with piperazine moiety.

Piperazine-tagged imidazole derivatives (symmetrical di-substituted piperazine) and - were synthesized through the combination of 4-nitroimidazole derivatives with piperazine moiety. The structural characterization was done by different physical and spectral techniques like NMR (H and C) and mass spectrometry. The constituency of compound was confirmed by X-ray structural analyses. All compounds were assessed for their antiproliferative inhibition potency against five human cancer cell lines namely MCF-7, PC3, MDA-231, A549 and Fibro dental. Compound was found to be the most potent anticancer agents against MCF-7 cell line with IC values of (1.0 ± 0 µm) and against PC3 with IC value of (9.00 ± 0.028 µm). The molecular docking of compound had been studied, and the results revealed that the newly designed 4-nitroimidazole combined with piperazine moiety derivatives bond to the hydrophobic pocket and polar contacts with high affinity.