设计,合成,结构特征,抗癌评价和计算研究的新素-1,2,3-三糖混杂物
Ravendra Kumar1, Deepanshi Chauhan1, Rakesh Kumar Gupta2
1Department of Chemistry, MMV, Banaras Hindu University Varanasi-221005 India divyakush.mmvbhu@ac.in.
RSC advances
|February 13, 2026
概括
新型林-三醇糖结合物被合成和特征化. 虽然它们表现出较弱的抗癌活性,但它们对雌激素受体α表现出有前途的结合 afinities,这表明潜在的治疗应用.
科学领域:
- 药用化学 医学化学
- 有机合成 有机合成
- 计算化学计算化学
背景情况:
- 药理活性化合物中常见的是诺林和三醇部分.
- 葡萄糖合物为药物开发提供独特的特性.
- 铜(I) 催化亚酸循环添加 (CuAAC) 是一种多功能点击化学反应.
研究的目的:
- 为了合成新的基替代素1,2,3-三醇糖结合物.
- 描述合成的化合物并研究它们的结构性质.
- 为了评估它们的体外抗癌活性和与雌激素受体alpha的结合亲和力.
主要方法:
- 通过铜 (I) 催化亚酸环添加 (CuAAC) 进行合成.
- 使用FT-IR,NMR (1H, 13C),质谱和单晶X射线衍射进行了表征.
- 针对MCF-7乳腺癌细胞的体外抗癌评估和与雌激素受体α (ERα) 的分子对接.
- 密度函数理论 (DFT) 对电子属性的计算.
主要成果:
- 成功合成了11种新型的oline 1,2,3-triazole glycoconjugates,这些oline 1,2,3-triazole glycoconjugates被替代了.
- 化合物6c,6d和6f对MCF-7细胞的细胞毒性较弱 (IC50:108.59135.95μM).
- 分子对接揭示了与ERα (高达-9.1 kcal mol-1) 的良好的结合亲和力,与参考配体相当.
结论:
- 合成的葡萄糖结合物与雌激素受体α具有有利的结合相互作用.
- 进一步优化可能会导致更强大的抗癌药物向ERα.
- DFT计算提供了对化合物的电子特性和反应性的洞察.
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