Exploring the Molecular Basis for Binding of Inhibitors by Threonyl-tRNA Synthetase from Brucella abortus: A Virtual Screening Study

文献类型： 外文期刊

第一作者： Li, Ming

作者： Li, Ming;Wen, Fang;Zhao, Shengguo;Wang, Pengpeng;Li, Songli;Zhang, Yangdong;Zheng, Nan;Wang, Jiaqi;Li, Ming;Wen, Fang;Zhao, Shengguo;Wang, Pengpeng;Li, Songli;Zhang, Yangdong;Zheng, Nan;Wang, Jiaqi;Zheng, Nan;Wang, Jiaqi

作者机构：

关键词： bovine brucellosis;homology modeling;molecular dynamics;virtual screening;docking

期刊名称：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES （ 影响因子：5.923； 五年影响因子：6.132 ）

ISSN： 1422-0067

年卷期： 2016 年 17 卷 7 期

页码：

收录情况： SCI

摘要： Targeting threonyl-tRNA synthetase (ThrRS) of Brucella abortus is a promising approach to developing small-molecule drugs against bovine brucellosis. Using the BLASTp algorithm, we identified ThrRS from Escherichia coli (EThrRS, PDB ID 1QF6), which is 51% identical to ThrRS from Brucella abortus (BaThrRS) at the amino acid sequence level. EThrRS was used as the template to construct a BaThrRS homology model which was optimized using molecular dynamics simulations. To determine the residues important for substrate ATP binding, we identified the ATP-binding regions of BaThrRS, docked ATP to the protein, and identified the residues whose side chains surrounded bound ATP. We then used the binding site of ATP to virtually screen for BaThrRS inhibitors and got seven leads. We further characterized the BaThrRS-binding site of the compound with the highest predicted inhibitory activity. Our results should facilitate future experimental effects to find novel drugs for use against bovine brucellosis.

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