铀酰离子-细胞色素b_5复合物的分子动力学模拟  

Molecular Dynamics Simulation of Uranyl-Cytochrome b_5 Complex

作　　者：林英武[1] LIN Yingwu(School of Chemistry and Chemical Engineering,University of South China,Hengyang,Hunan 421001,China)

机构地区：[1]南华大学化学化工学院,湖南衡阳421001

出　　处：《南华大学学报（自然科学版）》2019年第1期1-5,共5页Journal of University of South China：Science and Technology

基　　金：国家自然科学基金资助项目(21101091; 31370812)

摘　　要：铀酰离子(UO_2^(2+))的生物学毒性是由于它能与蛋白质形成稳定的复合物而破坏了蛋白的正常功能。通过使用分子建模和分子动力学(molecular dynamics,MD)模拟,对铀酰离子-细胞色素b_5复合物(UO_2^(2+)-cyt b_5)进行了结构预测。模拟结构显示,UO_2^(2+)通过配位和氢键作用结合到Cyt b_5中谷氨酸Glu37和Glu43,导致Cyt b_5的动力学行为发生轻微改变,而对蛋白整体结构几乎不产生影响。这些现象与Cyt b_5的体内形成以及作为电子传递蛋白的生物功能紧密相联。这些原子水平上理论信息的获得,为铀酰离子的毒性机制,尤其是涉及Cyt b_5的细胞凋亡,提供了深刻内涵。The biological toxicity of uranyl ion (UO2^2+) is due to its ability of formation of stable complexes with proteins,thereby disrupting their native functions.This study performed a structural prediction of a uranyl-cytochrome b5 complex (UO2^2+-cyt b5) by molecular modeling in combination of molecular dynamics (MD) simulation.The simulated structure showed that UO2^2+ binds to cyt b5 with Glu37 and Glu43 via coordination and hydrogen bonding interactions,resulting in slight alterations of cyt b5 dynamic behaviors while with almost no effects on the overall structure.These observations are closely related to the formation of cyt b5 in vivo and its biological function as an electron transfer protein.The theoretical information gained at an atomic level provides deep insights into the mechanism of uranyl toxicity,especially for the cyt b5-involved apoptosis.

关 键 词：铀酰离子 细胞色素B5 结构 功能 分子模拟 

分 类 号：O641.4[理学—物理化学] TL211.7[理学—化学]