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合成,表征,计算和生物评估pyrazole水素作为有前途的抗炎药物

Hemant S Deshmukh¹, Vishnu A Adole², A Alfind Paul Frit³

¹Research Centre in Chemistry, Mahatma Gandhi Vidyamandir's Loknete Vyankatrao Hiray Arts, Science and Commerce College (Affiliated to Savitribai Phule Pune University, Pune), Panchavati, Nashik, 422003, Maharashtra, India.

Scientific reports

|November 23, 2025

概括

合成了两种基于皮拉的新水衍生物,并评估了它们的抗炎作用潜力. 在4F-PMPH中替代增强了生物活性,显示出作为COX-II抑制剂的前景.

科学领域:

药用化学医学化学
计算化学的计算化学
频谱学是一种光谱学.

背景情况:

基于皮拉的化被认为具有多种生物活性.
了解结构-活性关系对于开发新的抗炎药物至关重要.

研究的目的:

合成和描述两个基于皮拉的水衍生物,PMPH和4F-PMPH.
评估它们的抗炎功能,并研究它们的作用机制.
进行分析,包括分子对接,动态,ADME和DFT计算.

主要方法:

使用FT-IR,NMR和质谱学进行合成和结构阐明.
在体外使用牛血清白蛋白变质化进行抗炎试验.
针对COX-II的分子对接和动力学模拟 (PDB: 3LN1).
在的ADME预测.
密度函数理论 (DFT) 的计算 (B3LYP/6-31G(d,p)).

主要成果:

成功合成和表征了PMPH和4F-PMPH.
这两种化合物都表现出显著的抗炎活性,4F-PMPH显示出增强的疗效.
分子对接揭示了两种化合物的强烈结合亲和力,特别是4F-PMPH (-8.03 kcal/mol).
分子动力学证实了4F-PMPH和COX-II.之间的稳定复合体.
DFT分析与实验光谱数据的相关性很好,并提供了对电子性质的洞察.

结论:

在基于皮拉的水中替代可以增强抗炎生物活性.
4F-PMPH显示出作为抗炎应用的COX-II抑制剂的显著潜力.
综合实验和计算方法提供了对这些化合物的全面了解.

关键词:

抗炎药物抗炎药物抗炎药物密度函数理论密度函数理论药物设计药物设计氨酸是什么氨酸是什么皮拉 (Pyrazole) 是一种可怕的药物.

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