伍智蔚¹,
易忠胜^1,,,
董露¹,
杨露露¹,
杨雾¹,
张爱茜²
1. 广西高校食品安全与检测重点实验室, 岩溶地区水污染控制与用水安全保障协同创新中心, 桂林理工大学化学与生物工程学院, 桂林 541004;
2. 中国科学院生态环境研究中心 环境化学与生态毒理学国家重点实验室, 北京 100085

作者简介: 伍智蔚(1990-),男,硕士,研究方向为化学计量学和环境毒理学,E-mail:wuzwgx@163.com.

通讯作者: 易忠胜,yzs@glut.edu.cn ;

基金项目: 国家自然科学基金（21267008，21167006）；广西自然科学基金（2013GXNSFAA019034）；广西高等学校高水平创新团队及卓越****计划项目（桂教人〔2014〕49号）


中图分类号: X171.5

Combined Simulation and Multispectral Investigation on the Effect of 2'-OH-BDE-28 on the Structure of HAS

Wu Zhiwei¹,
Yi Zhongsheng^1,,,
Dong Lu¹,
Yang Lulu¹,
Yang Wu¹,
Zhang Aiqian²
1. Guangxi Colleges and Universities Key Laboratory of Food Safety and Detection, Guangxi Collaborative Innovation Center for Water Pollution Control and Water Safety in Karst Area, College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004, China;
2. State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China

Corresponding author: Yi Zhongsheng,yzs@glut.edu.cn ;

CLC number: X171.5

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摘要:利用分子对接、分子动力学模拟(molecular dynamics simulation,MD)和光谱法研究2'-羟基-2,4,4'-三溴二苯醚(2'-OH-BDE-28)与人血清白蛋白(HSA)的作用机制。MD模拟研究表明2'-OH-BDE-28诱导HSA的内部疏水性增强,结构松散膨胀,致使其二级结构发生改变;圆二色光谱实验与MD模拟结果相吻合,验证2'-OH-BDE-28可诱导HSA的构象变化。荧光光谱实验表明,2'-OH-BDE-28能通过静态猝灭和非辐射能量转移机制引起HSA荧光猝灭。分子对接推断2'-OH-BDE-28以氢键和疏水作用力键合在HSA的位点I处;热力学分析和竞争实验结果一致验证分子对接结果。本文将计算模拟和光谱实验相结合,从模拟和实验2个角度共同探讨2'-OH-BDE-28与HSA的作用机制,结果高度吻合。
关键词: 2'-羟基-2,4,4'-三溴二苯醚/
人血清白蛋白/
分子动力学模拟/
光谱法

Abstract:In this paper, the interaction mechanism between 2'-hydroxy-2,4,4'-tribromodiphenyl ethers (2'-OH-BDE-28) and human serum albumin (HSA) was investigated by combining molecular docking, molecular dynamics simulation (MD) and multispectral techniques. The results of MD simulations indicate that the2'-OH-BDE-28-induced increase in the interior hydrophobicity of HAS occurred and the molecular structure became loose and expansive, and finally the secondary structure of HSA changed. The results of circular dichroismspectra (CD) are highly consistent with the results of MD simulations. Moreover, the results of fluorescence spectroscopy experiment also show that the intrinsic fluorescence of HSA was quenched by 2'-OH-BDE-28 through static quenching and non-radiation energy transfer. Molecular docking results indicate that 2'-OH-BDE-28 coordinated with the site I of HAS through hydrophobic forces and hydrogen bonds. Hence, a similar conclusion was obtained from the thermodynamics parameters and competitive experiment to verify the results from molecular docking. Excellent agreement was obtained between computer simulations and multispectral experiments to study the mechanism on the interaction between 2'-hydroxy-2,4,4'- tribromodiphenyl ethers and human serum albumin.
Key words:2'-hydroxy-2,4,4'-tribromodiphenyl ethers/
human serum albumin/
molecular modeling/
multispectral analysis.