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Piperazine-tagged imidazole derivatives  3a  (symmetrical di-substituted piperazine) and  5 – 11  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 ( 1 H and  13 C) and mass spectrometry. The constituency of compound  3a  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  5  was found to be the most potent anticancer agents against MCF-7 cell line with IC 50  values of (1.0 ± 0 µm) and against PC3 with IC 50  value of (9.00 ± 0.028 µm). The molecular docking of compound  5  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.

zeitschrift für naturforschung c

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