采用密度泛函理论方法研究铀酰与运铁蛋白的结合过程
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- 英文论文题名：Binding of Uranyl to Transferrin Implicated By Density Functional Theory Study
- 论文作者：汪蒙 ; 丁万见 ; 王东琪
- 英文论文作者：Meng Wang ; Wanjian Ding ; Dongqi Wang ; Key Laboratory of Theoretical and Computational Photochemistry ; Ministry of Education ; College of Chemistry ; Beijing Normal University ; CAS Key Laboratory of Nuclear Radiation and Nuclear Energy Techniques ; Institute of High Energy Physics ; Chinese Academy of Sciences
- 年：2016
- 作者机构：北京师范大学化学学院理论及计算光化学教育部重点实验室;中国科学院高能物理研究所核辐射与核技术中科院重点实验室;
- 论文关键词：运铁蛋白 ; 铀酰 ; 反应机理 ; B3LYP
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十五分会：物理有机
- 语种：中文
- 分类号：O643.12
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十五分会 ; 物理有机
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：354k
- 原文格式：D
- 会议级别：全国
摘要
对核裂变能的利用提高了铀在环境中分布的可能性,也增加了铀进入生物圈、进而危及人体健康的风险,因此有必要研究铀在人体中的化学行为。铀对人体的危害主要在于它可以与靶向蛋白结合进入细胞,并可能在人体内沉积下来,表现出重金属毒性。有研究表明,运铁蛋白~1是一类可以结合铀的蛋白质,蛋白质通过结合位点上三个氨基酸残基(Asp63,Tyr95,Tyr188)与铀配位~2,但关于该反应的机理目前尚不明确。本文采用密度泛函理论方法B3LYP,系统研究了该反应可能的三种机制(TTA,TAT,ATT)。通过理论计算,从热力学与动力学两方面对比了各反应机理的可行性及难易度,比较得出TTA是最可能的反应机理。
Previous studies show that transferrin(Tf) is important to the in vivo migration of uranium by coordinating to uranyl via its three residues, Asp63, Tyr95, and Tyr188, while the binding mechanism remains unclear. In this work we report a density function theory study, in which three possible pathways, TTA(Tyr* →Tyr* →Asp*), TAT(Tyr* →Asp*→Tyr*), and ATT(Asp*→Tyr* →Tyr*), were investigated and compared. The calculations show that the mechanism of TTA for the binding of uranyl to Tf is thermodynamically and kinetically more favorable than the other two.
Previous studies show that transferrin(Tf) is important to the in vivo migration of uranium by coordinating to uranyl via its three residues, Asp63, Tyr95, and Tyr188, while the binding mechanism remains unclear. In this work we report a density function theory study, in which three possible pathways, TTA(Tyr* →Tyr* →Asp*), TAT(Tyr* →Asp*→Tyr*), and ATT(Asp*→Tyr* →Tyr*), were investigated and compared. The calculations show that the mechanism of TTA for the binding of uranyl to Tf is thermodynamically and kinetically more favorable than the other two.
引文
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[2]Vidaud,C.;Gourion-Arsiquaud,A.;Rollin-Genetet,F.Biochemistry.2007,46:2215.