Abstract Two N-substituted 2-methyl-4-/5-nitroimidazole derivatives (3 & 4) have been synthesized by K2CO3 catalyzed reaction between 2-methyl-5-nitro-1H-imidazole (1) or metronidazole (2) and acrylonitrile. The derivates were obtained in good yields and characterized by IR spectroscopy, 1H-NMR spectroscopy, and ESI-MS mass spectrometry. Single-crystal X-ray structure analysis supported the formation of the derivatives, which were further complemented by DFT studies. The in-vitro anticancer activity against human colon cancer cell line (SW-480) has also been performed. To underpin the affinity of the reported derivatives towards nucleic acids, both in-vitro (ct-DNA binding studies) and in-silico (docking studies) techniques were employed. Despite their small sizeand the presence of pharmacologically active core, both 3 (IC50 > 160 μg/mL, Kb = 0.3 × 105 M−1, ΔG = −5.4 kcal/mol) and 4 (IC50 > 160 μg/mL, Kb = 3.0 × 105 M−1, ΔG = −5.6 kcal/mol) exhibited moderate anticancer activity and DNA affinity.

中文翻译：

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N-取代的2-甲基-4-/5-硝基咪唑衍生物的合成、结构和生物活性

摘要 通过 K2CO3 催化 2-甲基-5-硝基-1H-咪唑 (1) 或甲硝唑 (2) 与丙烯腈反应合成了两种 N-取代的 2-甲基-4-/5-硝基咪唑衍生物 (3 & 4)。 . 以良好的收率获得了衍生物，并通过红外光谱、1H-NMR 光谱和 ESI-MS 质谱进行了表征。单晶 X 射线结构分析支持衍生物的形成，DFT 研究进一步补充了衍生物的形成。还进行了针对人结肠癌细胞系 (SW-480) 的体外抗癌活性。为了支持所报道的衍生物对核酸的亲和力，采用了体外（ct-DNA 结合研究）和计算机内（对接研究）技术。尽管它们的体积小并且存在药理活性核心，但 3 (IC50 > 160 μg/mL，