对结构修饰的酸化酸陶体进行光谱研究:理论和实验方法
Pampapathi Shekharagouda1, G P Mamatha2, G Nagaraju3
1Department of Studies in Chemistry, Davangere University, Shivagangothri, 577 007, Davanagere, Karnataka, India.
Journal of fluorescence
|January 6, 2024
概括
合成的新型 antraquinone 染料表现出强大的抗结核活性,其中一种化合物与里法辛相比显示出更高的疗效. 分子对接证实了强大的结合亲和力,验证了这些有前途的抗结核药物候选人的体外结果.
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:
- 人类类衍生品正在探索各种应用.
- 开发新型抗结核药物是全球卫生优先事项.
- 亚替代性 antraquinones 的结构-活性关系需要进一步的研究.
研究的目的:
- 为了合成和表征新型的单-azo替代的 antraquinone 类似物.
- 为了评估合成化合物的光物理性质.
- 评估这些类似物体的体外抗结核活性和结合相互作用.
主要方法:
- 通过介质合技术进行合成.
- 使用FT-IR,1H NMR和HRMS进行结构确认.
- 使用UV-Vis和光发光谱学进行光物理特征.
- 使用密度函数理论 (DFT) 的计算分析.
- 对抗3ZXR蛋白的分子对接.
主要成果:
- 成功合成了四种独特的mono-azo替代的 antraquinone 类似物.
- 光谱和计算方法证实了分子结构和性质.
- 一种合成的化合物与里法辛相比,显示出更高的抗结核活性.
- 分子对接揭示了化合物Q1对3ZXR蛋白的显著结合能量 (-10.0千卡/mol).
结论:
- 合成的 antraquinone 类似物具有有前途的抗结核性质.
- 化合物Q1是开发新抗结核病药物的潜在主要候选者.
- 计算和体外试验结果是一致的,强调了这种方法的实用性.
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