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设计,合成,in silico研究,分子对接,ADMET和新型N-替代-4-pyrazole衍生物的抗癌活性

Hager G El-Kasabi¹, Margret M Girges¹, Ahmed F El-Sayed^2,3

¹Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, Egypt.

Future medicinal chemistry

|November 14, 2025

概括

新的皮拉衍生物对结直肠癌细胞表现出强大的抗癌活性. 这些化合物有效地向参与癌症进展的关键蛋白质,提供有前途的治疗潜力.

科学领域:

药用化学医学化学
有机合成有机合成
癌症研究癌症研究

背景情况:

皮拉和提亚的支架因其多样化的生物活动而闻名.
开发新的抗癌药物对于有效的癌症治疗至关重要.

研究的目的:

为了合成新型的pyrazole和1,3-thiazolyl-pyrazole衍生物.
评估这些化合物对人类结直肠腺癌 (Caco-2) 细胞的抗癌潜力.
通过亡研究和分子对接,阐明潜在的抗癌机制.

主要方法:

皮拉和1,3-亚-皮拉衍生物的合成.
使用NMR,FT-IR和ESI-MS光谱进行表征.
在体外针对Caco-2细胞系进行抗癌查.
使用Auto Dock Vina.使用的亡试验和分子对接模拟.

主要成果:

皮拉化合物13和8表现出显著的Caco-2细胞抑制 (IC50值分别为2.12±55.17μM和2.44±59.92μM).
化合物5b和15c显示中度活性 (IC50值分别为2.33 ± 20.4 μM和1.54 ± 9.65 μM).
分子对接揭示了化合物8,5b,13,和15c与BAX,caspase-3和TNF-α的强大的结合亲和关系.

结论:

将 thiazole 部分与电子提取组相结合,增强了 pyrazole 衍生物的抗癌活性.
合成的化合物表现出有前途的抗癌特性,可能是通过调节与亡相关的蛋白质.

关键词:

第111章这是一件好事 3 - - 醇 - - 皮拉醇衍生物皮拉 (Pyrazole) 是一种可怕的药物.大肠直肠腺癌 (Caco-2)分子对接的分子对接.

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