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关于 (R/S) -2-Thioxo-3,4-dihydropyrimidine-5-carboxanilides的QSAR,抗微生物和抗增殖研究

Mehul P Parmar¹, Anwesha Das², Disha P Vala¹

¹Department of Chemistry, Sardar Patel University, Vallabh Vidyanagar, Gujarat 388120, India.

|March 3, 2025

概括

这项研究探索了使用3D-QSAR和分子对接的新型抗菌剂. 与现有药物相比,某些化合物表现出优越的抗微生物和抗增殖活性.

科学领域:

药用化学医学化学
计算化学的计算化学
药理学药理学是指药理学的学科.

背景情况:

三维 (3D) 定量结构-活性关系 (QSAR) 对于优化候选药物和预测分子活性至关重要.
新型抗微生物和抗增殖剂的开发是全球重要的卫生优先事项.

研究的目的:

调查新型 (R/S)-2-thioxo-DHPM-5-carboxanilides的抗微生物和抗增殖潜力.
通过3D-QSAR,分子对接和药模拟来阐明结构-活动关系.

主要方法:

46 (R/S)-2-thioxo-DHPM-5-carboxanilides针对细菌和真菌菌株的合成和体外查.
应用3D-QSAR,3D-QSAR的应用,对抗Bacillus subtilis和Candida albicans的分子对接,以及对抗六个固体瘤细胞系的抗增殖试验.
对有前途的化合物进行药模拟和动力学研究.

主要成果:

化合物4v异构体显示出比四环素和可纳对分别Bacillus subtilis和Candida albicans的效果更高.
几种酶体纯异构体对细菌细菌,Salinivibrioproteolyticus,Candida albicans和Aspergillus niger表现出显著的抑制.
分子对接确定了4v-(R) 异构体作为Candida albicans的强有力的抑制剂,可能准14-α脱甲基酶.
化合物4o'显示出显著的抗增殖活性 (GI50 8.8-34 μM) 对固体瘤细胞系,特别是HeLa.

结论:

研究的 (R/S)-2-thioxo-DHPM-5-carboxanilides具有作为有效的抗真菌和抗增殖剂的显著潜力.
这些发现支持化合物的接受和安全性,以便进一步开发.
3D-QSAR和分子对接是识别有力的抗微生物和抗癌药物候选者的宝贵工具.

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