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定量结构活性关系 (QSAR) 建模研究一些新的 thiazolidine 4-one 衍生物作为强大的抗结核剂

Anguraj Moulishankar¹, Sundarrajan Thirugnanasambandam¹

¹Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu, Tamil Nadu 603203, India.

Journal of receptor and signal transduction research

|November 22, 2023

概括

这项研究开发了一种定量结构-活性关系 (QSAR) 模型,用于预测 thiazolidine-4-one衍生物的抗结核活性. 积极影响活性的关键分子描述因素包括极化性和素原子,指导未来的药物设计.

科学领域:

药用化学医学化学
计算化学计算化学
药物发现药物发现药物发现

背景情况:

结核病仍然是一个重大的全球卫生挑战,需要开发新型治疗剂.
定量结构-活性关系 (QSAR) 研究对于理解分子相互作用和设计有效药物至关重要.
提阿佐利丁-4-one衍生物已经显示出作为抗结核剂的前景.

研究的目的:

开发一种针对抗结核活动的强大且可预测的二维QSAR模型.
确定关键的分子描述符与 thiazolidine-4-one衍生物对抗 Mycobacterium tuberculosis H37Rv. 的疗效相关.
为了指导新的,更强大的抗结核化合物的设计.

主要方法:

从文献中收集了53种据报道的抗结核活性的 thiazolidine-4-one衍生物.
使用PaDEL-Descriptor软件生成的分子描述符.
使用QSARINS软件开发了2D QSAR模型,将数据分为训练 (43个化合物) 和测试 (10个化合物) 集.

主要成果:

最好的预测模型 (模型4) 实现了0.9092的R平方,并调整了0.8950.0的R平方.
分子描述剂MLFER_S,GATSe2,Shal和EstateVSA 6与抗结核活性正相关.
SpMAD_Dzs 6与活动负相关,表明其有害影响.

结论:

开发的QSAR模型对于抗结核活性是稳定的,可预测的和强大的.
高极化性,电负性,表面积贡献以及素原子的存在增强了抗结核活性.
这些发现为合理设计基于 thiazolidine-4-one 的新型抗结核药物提供了宝贵的见解.

关键词:

在QSAR中使用QSAR.分子描述器分子描述器结核病菌菌菌的结核病菌的结核病.提阿佐利丁4-子衍生物的衍生物.

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