New piperazine-tagged imidazole derivatives were synthesized via reaction of 1-alkyl/aryl-5-bromo-2-alkyl-4-nitro-1 H -imidazoles 1 – 3 with piperazine nucleophiles. Nine selected compounds were assessed for their antiproliferative inhibition potency against five human cancer cell lines (MCF-7, PC3, Du145, HepG2 and Dermal/Fibroblast). Compounds 7 and 10 are the most potent anticancer agents on HepG2 cell line with IC 50 values of (5.6 ± 0.5 µm) and (29.6 ± 7.6 µm) respectively, and on MCF-7 with IC 50 values of (32.1 ± 5.6 µm) and (46.2 ± 8.2 µm) respectively. The molecular docking of compounds 7 and 10 has been studied, and the results reveal that the newly designed piperazine-tagged imidazole derivatives bind to the hydrophobic pocket and polar contact with high affinity.

中文翻译：

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硝基咪唑第9部分。哌嗪标记的咪唑衍生物的合成，分子对接和抗癌评估

通过1-烷基/芳基-5-溴-2-烷基-2-硝基-4-硝基-1 H-咪唑1-3与哌嗪亲核试剂的反应合成了新的哌嗪标记的咪唑衍生物。评估了九种所选化合物对五种人类癌细胞系（MCF-7，PC3，Du145，HepG2和真皮/成纤维细胞）的抗增殖抑制作用。在HepG2细胞系上，化合物7和10是最有效的抗癌药，IC 50值分别为（5.6±0.5 µm）和（29.6±7.6 µm），在MCF-7细胞上，IC 50值为（32.1±5.6 µm）和（46.2±8.2 µm）。研究了化合物7和10的分子对接，结果表明，新设计的哌嗪标记的咪唑衍生物以高亲和力与疏水性口袋和极性接触结合。