2-甲基克罗蒙与一些基核友的化学反应:反应,DFT分析,抗癌活性和分子对接研究
Mohamed Abdel-Megid1, Najla A Alshaye2, Al-Shimaa Badran3
1Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU) Riyadh Saudi Arabia moabmohamed@imamu.edu.sa.
RSC advances
|January 30, 2026
概括
这项研究探讨了2-甲基基和氨基的反应,创造了具有潜在抗癌和非线性光学应用的新型异环. 化合物9显示出显著的抗癌活性,超过西斯.
科学领域:
- 有机化学 有机化学
- 药用化学 医学化学
- 计算化学计算化学
背景情况:
- 2-甲基克罗蒙是合成异环化合物的通用支架.
- 含的异环胺是药物发现的重要组成部分.
研究的目的:
- 为了研究2-甲基基和含有的异环胺的反应性.
- 合成新型异环结合的酶氨酸和胺融合的异环.
- 评估合成化合物的抗癌活性和非线性光学特性.
主要方法:
- 2-甲基基与各种异环胺和1,3-双核性试剂的反应.
- 光谱分析 (IR,NMR) 用于结构阐明和配置确定.
- 密度函数理论 (DFT) 对电子和非线性光学属性的计算.
- 在体外抗癌活性测定对HepG-2细胞.
- 对CDK1.1进行分子对接研究.
- 药物相似性分析. 药物相似性分析.
主要成果:
- 新型异环结合酶氨酸的合成 (首选Z配置) 和胺融合的异环.
- DFT计算支持了关于化合物稳定性和电子性质的实验发现.
- 高超极化值表明非线性光学应用的潜力.
- 化合物9对HepG-2细胞表现出显著的抗癌活性,表现优于西斯.
- 分子对接和药物相似性分析支持生物活性和有利的药物动力学特征.
结论:
- 2-甲基基作为一种有价值的前体,用于各种异环合成.
- 合成的化合物具有有前途的抗癌和非线性光学特性.
- 结合实验和理论研究验证了合成策略和潜在的应用.
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