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QSAR Studies on a Class of Benzofuranene Cyanide Derivatives as Potential Inhibitors Targeting Staphylococcus aureus Sortase A

文献类型： 外文期刊

作者： Yang, Bo 1 ; Fu, Shaodong 1 ; Qiu, Yawei 1 ; Miao, Jinfeng 1 ; Zhang, Jinqiu 2 ;

作者机构： 1.Nanjing Agr Univ, Coll Vet Med, Key Lab Anim Physiol & Biochem, Nanjing 210095, Peoples R China

2.Jiangsu Acad Agr Sci, Natl Res Ctr Vet Vaccine Engn & Technol China, Nanjing 210014, Peoples R China

3.Minist Sci & Technol, Jiangsu Key Lab Food Qual & Safety, State Key Lab Cultivat Base, Nanjing 210014, Peoples R China

关键词： Staphylococcus aureus; sortase a; inhibitors; quantitative structure-activity relationship; molecular descriptors; drug design

期刊名称：CURRENT MEDICINAL CHEMISTRY （ 影响因子：3.5； 五年影响因子：4.0 ）

ISSN： 0929-8673

年卷期： 2024 年

页码：

收录情况： SCI

摘要： Background Staphylococcus aureus is a widely distributed and highly pathogenic zoonotic bacterium. Sortase A represents a crucial target for the research and development of novel antibacterial drugs. Objective This study aims to establish quantitative structure-activity relationship models based on the chemical structures of a class of benzofuranene cyanide derivatives. The models will be used to screen new antibacterial agents and predict the properties of these molecules. Method The compounds were randomly divided into a training set and a test set. A large number of descriptors were calculated using the software, and then the appropriate descriptors were selected to build the models through the heuristic method and the gene expression programming algorithm. Results In the heuristic method, the determination coefficient, determination coefficient of cross-validation, F-test, and mean squared error values were 0.530, 0.395, 9.006, and 0.047, respectively. In the gene expression programming algorithm, the determination coefficient and the mean squared error values in the training set were 0.937 and 0.008, respectively, while in the test set, they were 0.849 and 0.035. The results showed that the minimum bond order of a C atom and the relative number of benzene rings had a significant positive contribution to the activity of compounds. Conclusion In this study, two quantitative structure-activity relationship models were successfully established to predict the inhibitory activity of a series of compounds targeting Staphylococcus aureus Sortase A, providing insights for further development of novel anti-Staphylococcus aureus drugs.

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