数字农科院2.0

The inhibition mechanism of quercetin targeting β-Lactamases OXA-98 based on molecular dynamics simulation

文献类型： 外文期刊

作者： Yanan Yang;Jingcheng Song;Yue Gao;Dongxia Li;Xuenan Li;Yujia Liu

作者机构：

关键词： Acinetobacter baumannii;Inhibitory mechanism;Molecular dynamics simulation;Quercetin;β-Lactamases

期刊名称： Chemical Physics Letters

ISSN： 0009-2614

年卷期： 2023 年 825 卷

页码：

收录情况： SCIE（2023版） ; ; EI（2023版）

摘要： The β-lactamase inhibitors can improve the antibacterial effect of carbapenem antibiotics. OXA-98 belongs to class D β-lactamase in A. baumannii. In this study, the virtual screening method and enzyme activity assays showed that quercetin can significantly inhibit the hydrolytic activity of OXA-98. Through molecular dynamics simulation, it was found that quercetin could bind to the active site of OXA-98. This result was further verified using the enzyme inhibition assays. In addition, quercetin restored the antibacterial effect of meropenem. These findings of this work can potentially provide a theoretical basis for the development of β-lactamase inhibitors and treatment for bacterial resistance.

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