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Pleuromutilin衍生物作为抗菌剂的设计和合成,使用定量结构-活性关系模型

Jiaming Zhang^1,2, Qinqin Liu¹, Haoxia Zhao¹

¹Key Laboratory of New Animal Drug Project, Gansu Province/Key Laboratory of Veterinary Pharmaceutical Development, Ministry of Agriculture and Rural Affairs/Lanzhou Institute of Husbandry and Pharmaceutical Sciences of CAAS, Lanzhou 730050, China.

International journal of molecular sciences

|February 24, 2024

概括

量化结构-活性关系 (QSAR) 模型被开发用于多木林衍生物. 使用这些模型设计的新化合物显示出高的抗菌活性,验证了它们对药物发现的预测能力.

科学领域:

药用化学医学化学
计算化学计算化学
药理学药理学是指药理学的学科.

背景情况:

定量结构-活性关系 (QSAR) 是药物发现和优化的一个关键方法.
斑红素衍生物是一种具有潜在抗菌应用的化合物类别.

研究的目的:

构建和验证2D和3D-QSAR模型,用于多甲胺衍生物.
设计和合成基于QSAR预测的新型肺类药物.
为了评估合成化合物的抗菌活性.

主要方法:

收集了955个最小抑制度 (MIC) 值的数据集.
开发了一个2D-QSAR模型,准确度为80%.
构建了一个3D-QSAR模型,r2 = 0.9836和q2 = 0.7986.
合成了新型的肺素化合物 (1和2),具有醇功能化的侧链.

主要成果:

2D-QSAR模型实现了80%的预测准确度.
3D-QSAR模型表现出强大的预测能力 (q2 = 0.7986).
合成的化合物1表现出强大的抗菌活性,对黄金葡萄球菌和抗甲素的黄金葡萄球菌 (MRSA),MIC<0.0625μg/mL.

结论:

开发的2D和3D-QSAR模型准确地预测了多甲衍生物的活性.
对于合理设计和发现新型抗微生物药物的QSAR建模是有效的.
合成的化合物证明了多慕林衍生物作为新抗生素的化合物的潜力.

关键词:

在QSAR中使用QSAR.抗微生物活性的抗微生物活性.分子对接的分子对接.型蝶结是一种多型蝶结.综合合成是一种合成.

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