基于酸的新 bis-1,3,4-thiadiazoles:制备,结构解,抗菌活性和量子化学研究
Halit Muğlu1, Hasan Yakan2, Ghaith Alabed Ibrayke Elefkhakry3
1Kastamonu University. hmuglu@kastamonu.edu.tr.
Acta chimica Slovenica
|August 21, 2025
概括
合成了新的bis-1,3,4-thiadiazoles,并测试了它们的抗菌活性. 含有芳香和循环组的化合物对K. pneumoniae的作用比含有异形组的化合物更强.
科学领域:
- 医学化学
- 有机合成
- 计算化学
背景情况:
- 乙-1,3,4-亚醇是一种具有多种生物活性的异环化合物.
- 了解这些化合物的结构-活性关系对于开发新的抗菌剂至关重要.
研究的目的:
- 为了合成新的bis-1,3,4-thiadiazoles.
- 评估它们的抗菌活性与八种细菌的组.
- 使用计算方法调查其活动的理论基础.
主要方法:
- 通过使用氧化与基/基/循环) 硫化的反应合成bis-1,3,4-thiadiazoles.
- 使用FT-IR,1H NMR,13C NMR和元素分析进行结构阐明.
- 对八种细菌菌株进行抗菌查.
- 密度功能理论 (DFT) 计算,包括使用CPCM和SMD模型的自相一致反应力 (SCRF),以及QTAIM,局部电子亲和度和福井分析.
主要成果:
- 七种新的bis-1,3,4-thiadiazoles已成功合成和表征.
- 化合物2- 7对克莱布西拉肺炎具有活性.
- 没有观察到针对Pseudomonas aeruginosa,Staphylococcus epidermidis和其他测试菌株的活性.
- 计算分析支持实验结果,表明芳香和循环替代剂与异性替代剂相比增强了抗菌功效.
结论:
- 合成的bis-1,3,4-thiadiazoles具有选择性的抗菌活性,特别是针对K. pneumoniae.
- 结构特征,特别是芳香和循环组的存在,是抗菌功能的关键决定因素.
- DFT计算为影响观察到的生物效应的电子特性和反应性提供了宝贵的见解.
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