细胞松弛素B对葡萄糖/质子共转运蛋白GlcPSe的抑制机理  

Mechanism of Inhibition of Glucose and Proton Cotransport Protein GlcPSe by Cytochalasin B

作　　者：曾晛阳 赵熹[1] 黄旭日[1] ZENG Xianyang;ZHAO Xi;HUANG Xuri(Institute of Theoretical Chemistry,Jilin University,Changchun 130061,China)

机构地区：[1]吉林大学理论化学研究所,长春130061

出　　处：《高等学校化学学报》2022年第4期104-111,共8页Chemical Journal of Chinese Universities

基　　金：吉林省教育厅科技项目(批准号:jjkh20180334)资助.

摘　　要：通过分子动力学对细胞松弛素B与葡萄糖/质子共转运蛋白的两种质子化状态进行了模拟,发现细胞松弛素B对处于去质子化阶段的葡萄糖转运蛋白具有更好的抑制效果.结果表明,357号色氨酸和117号脯氨酸是葡萄糖转运蛋白结合细胞松弛素B的关键氨基酸;并且当抑制剂与受体蛋白结合时,位于第10号跨膜螺旋上的357号色氨酸与细胞松弛素B的相对位置对抑制剂的结合有重要意义.Two protonated states of glucose/H+symporter with cytochalasin B were simulated by means of molecular dynamics experiments.It was concluded that cytochalasin B has a better inhibitory effect on glucose transporter proteins in the deprotonation phase.It was found that tryptophan 357 and proline 117 are key amino acids for glucose transporter protein binding to cytochalasin B.Not only that,but when the inhibitor acts,the relative position of tryptophan 357 located on the TM10 to cytochalasin B is important for the binding of the inhibitor.These new findings provide a molecular basis for the understanding of the mechanism of glucose-proton cotransport protein inhibition and the development of drug targets for it.

关 键 词：葡萄糖/质子共转运蛋白 表皮葡萄球菌 细胞色素B 分子动力学 

分 类 号：O641[理学—物理化学]