Add time:07/17/2019         Source:sciencedirect.com

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.

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