合成,整合性分析,抗氧化剂和酶抑制活性,分子对接和DFT研究新奇拉尔化物-化衍生物的合成,整合性分析,抗氧化剂和酶抑制活性,分子对接和DFT研究
Şenel Teke Tunçel1, Yusuf Sıcak2, M Oluş Özbek3
1Department of Molecular Biology and Genetics, İstanbul Arel University, Istanbul, Turkey.
Chirality
|June 18, 2025
概括
新的合化-化衍生物显示出有前途的酶抑制活性. 化合物3b是一种强大的乙胆酶抑制剂,而3d有效地抑制了丁胆酶和其他酶,表明了治疗潜力.
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:
- 基拉尔化物-化衍生物代表了一类具有潜在生物活性的化合物.
- 酶抑制是开发各种疾病治疗药物的关键策略.
研究的目的:
- 为了合成和表征新的合化-化衍生物.
- 评估这些化合物的酶抑制潜力 (AChE,BChE,铁酶,尿酶) 和抗氧化活性.
- 研究合成衍生物的结构性质和分子相互作用.
主要方法:
- 合成的阿里尔化-化衍生物.
- 使用UV-Vis,IR,NMR (1H,13C) 和质谱学进行结构阐明.
- 使用温度依赖的NMR和密度函数理论 (DFT) 计算的合规分析.
- 酶抑制测定用于ACHE,BCHE,铁酶和尿酶.
- 抗氧化剂活性评估.
- 分子对接研究. 分子对接研究.
主要成果:
- 成功合成和表征新的奇拉性化物-化衍生物.
- 核磁共振和DFT研究证实了E/Z异构体的存在,并确定了最稳定的对应体 (E(C=N) -E(C(O) -N)).
- 化合物3b表现出对乙胆酶 (AChE) 的最大抑制.
- 化合物3d表现出对丁基胆酶 (BChE) 和对其他测试酶的广泛抑制的显著活性.
- 分子对接提供了对联体蛋白相互作用的见解.
结论:
- 合成的合性化-化具有显著的酶抑制特性.
- 化合物3b是一种潜在的ACHE抑制剂,3d化合物是一种有前途的BCHE抑制剂和广谱酶抑制剂.
- 这项研究为开发基于性化-化支架的新型酶抑制剂提供了基础.
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