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Design and Synthesis of Pleuromutilin Derivatives as Antibacterial Agents Using Quantitative Structure-Activity Relationship Model

文献类型： 外文期刊

作者： Zhang, Jiaming 1 ; Liu, Qinqin 1 ; Zhao, Haoxia 1 ; Li, Guiyu 1 ; Yi, Yunpeng 2 ; Shang, Ruofeng 1 ;

作者机构： 1.Lanzhou Inst Husb & Pharmaceut Sci CAAS, Minist Agr & Rural Affairs, Key Lab New Anim Drug Project, Gansu Prov Key Lab Vet Pharmaceut Dev, Lanzhou 730050, Peoples R China

2.Shandong Acad Agr Sci, Inst Poultry Sci, Shandong Prov Anim & Poultry Green Hlth Prod Creat, Jinan 250023, Peoples R China

关键词： pleuromutilin; QSAR; synthesis; antimicrobial activity; molecular docking

期刊名称：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES （ 影响因子：5.6； 五年影响因子：6.2 ）

ISSN： 1661-6596

年卷期： 2024 年 25 卷 4 期

页码：

收录情况： SCI

摘要： The quantitative structure-activity relationship (QSAR) is one of the most popular methods for the virtual screening of new drug leads and optimization. Herein, we collected a dataset of 955 MIC values of pleuromutilin derivatives to construct a 2D-QSAR model with an accuracy of 80% and a 3D-QSAR model with a non-cross-validated correlation coefficient (r(2)) of 0.9836 and a cross-validated correlation coefficient (q(2)) of 0.7986. Based on the obtained QSAR models, we designed and synthesized pleuromutilin compounds 1 and 2 with thiol-functionalized side chains. Compound 1 displayed the highest antimicrobial activity against both Staphylococcus aureus ATCC 29213 (S. aureus) and Methicillin-resistant Staphylococcus aureus (MRSA), with minimum inhibitory concentrations (MICs) < 0.0625 mu g/mL. These experimental results confirmed that the 2D and 3D-QSAR models displayed a high accuracy of the prediction function for the discovery of lead compounds from pleuromutilin derivatives.

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