基于希夫基的小说曼尼希基:合成,生物活动,计算方法和用分子对接进行抗癌分析
Gül Kotan1, Kenan Gören2, Sevda Manap2
1Department of Chemistry and Chemical Processing Technologies, Vocational School, Kafkas University, Kars, Turkey.
Acta chimica Slovenica
|December 18, 2025
概括
合成了新的曼尼希基衍生物,并对它们的生物活性进行了评估. 这些化合物显示出作为抗氧化剂,抗菌剂和抗癌剂的潜力,具有有前途的分子对接结果.
科学领域:
- 药用化学 医学化学
- 有机合成 有机合成
- 计算化学的计算化学
背景情况:
- 曼尼克基是具有多种药理性质的多功能异环化合物.
- 特别是醇衍生物,由于它们的广泛生物活性,引起了人们的注意.
研究的目的:
- 为了合成1,2,4-triazole-5-one.one的新型曼尼希基衍生物.
- 研究这些合成化合物的抗氧化,抗菌和抗癌潜力.
- 探索小说曼尼希基的药物相似性和结构-活性关系 (SAR).
主要方法:
- 通过NMR和IR光谱学特征的曼尼希基衍生物 (6a-g) 的合成.
- 使用Blois,Oyaizu和Dinis方法评估的抗氧化活性.
- 在体外对六种细菌菌株的抗菌活性通过阿加井扩散进行了评估.
- 对卵巢和胃癌点 (蛋白3W2S,3OCB) 进行的分子对接研究.
- 基于ADME的估计,HOMO-LUMO的能量计算,以及基于DFT的SAR分析.
主要成果:
- 成功合成和表征了七种新的曼尼赫基导数.
- 化合物表现出不同程度的抗氧化和抗菌活性.
- 分子对接揭示了化合物6e和6f与特定癌症蛋白质的显著相互作用.
- ADME的预测表明,合成的曼尼希基具有有利的药物相似性.
- DFT分析提供了对结构与活动关系的见解.
结论:
- 合成的曼尼希基衍生物代表了作为治疗剂进一步研究的有希望的化合物类别.
- 化合物6e和6f显示出对抗卵巢和胃癌的抗癌药物开发的潜力.
- 这项研究强调了计算方法在预测和理解新化学实体的生物活性方面的实用性.
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