Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2<sup>E76A</sup>.

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第一作者： Longhua,Yang

第一单位： School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, Henan, China. yanglh@zzu.edu.cn.;Key Laboratory of Advanced Drug Preparation Technologies, Ministry of Education, Zhengzhou University, Zhengzhou, 450001, Henan, China. yanglh@zzu.edu.cn.

作者： Longhua,Yang ^[1] ; Huijian,Zhao ^[2] ; Fanru,Yuan ^[2] ; Mengguo,Chen ^[2] ; Nannan,Ma ^[2] ; Zhili,Yin ^[2] ; Hongmin,Liu ^[3] ; Yong,Guo ^[4]

作者单位： School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, Henan, China. yanglh@zzu.edu.cn.;Key Laboratory of Advanced Drug Preparation Technologies, Ministry of Education, Zhengzhou University, Zhengzhou, 450001, Henan, China. yanglh@zzu.edu.cn. ^[1] School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, Henan, China. ^[2] School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, Henan, China.;Key Laboratory of Advanced Drug Preparation Technologies, Ministry of Education, Zhengzhou University, Zhengzhou, 450001, Henan, China.;State Key Laboratory of Esophageal Cancer Prevention & Treatment, Zhengzhou University, Zhengzhou, 450001, China.;Key Laboratory of Henan Province for Drug Quality and Evaluation, Zhengzhou University, Zhengzhou, 450001, China.;Institute of Drug Discovery and Development, Zhengzhou University, Zhengzhou, 450001, China. ^[3] School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, Henan, China. guoyong_122@zzu.edu.cn. ^[4]

关键词 Allosteric inhibitor TNO155 Binding mechanism E76A mutation Molecular dynamic simulation SHP2