摘要
在模拟生理环境下,通过稳态荧光光谱、时间分辨荧光光谱、傅立叶变换红外光谱和三维荧光光谱等方法研究了5'-羟基-2,2',4,4',5-五溴二苯醚(5'-OH-BDE-99)与人血清白蛋白的结合特征,并结合分子对接与分子动力学模拟技术对其作用机制进行了分析。荧光光谱实验、非辐射能量转移理论及动力学模拟研究表明,5'-OH-BDE-99能使HSA发生猝灭作用,且猝灭机制为静态猝灭。傅立叶变换红外光谱、三维荧光光谱及动力学模拟研究表明,5'-OH-BDE-99可诱导HSA构象和周围环境发生变化。此外,分子对接和热力学方法研究表明,二者间的主要作用力为疏水作用力。
The primary objective of this study is to evaluate the binding characteristics of human serum albumin（HSA） and 5′-hydroxy-2,2′,4,4′,5-pentabromo diphenyl ether（5′-OH-BDE-99） in physiological conditions.Several spectroscopy techniques such as steady-state fluorescence spectroscopy,time-resolved fluorescence,FTIR and three-dimensional fluorescence spectrometry, combined with molecular docking and molecular dynamics simulation were employed to comprehensively analyze the mechanism of interaction between 5′-OH-BDE-99 and HSA.The results of fluorescence spectroscopy experiments,non-radiation energy transfer theory and dynamic simulation showed that 5′-OH-BDE-99 could quench the intrinsic fluorescence of HSA through static quenching mechanism.The experiments of FTIR,three-dimensional fluorescence spectra and dynamic simulation revealed that the binding of 5′-OH-BDE-99 to HSA could induce conformational and microenvironmental changes.Moreover,according to molecular docking and thermodynamic method,hydrophobic force is the main acting force.
出处
《分析测试学报》
CAS
CSCD
北大核心
2016年第9期1079-1086,共8页
Journal of Instrumental Analysis
基金
国家自然科学基金资助项目(21267008)
广西自然科学基金资助项目(2013GXNSFAA019034)
广西高等学校高水平创新团队及卓越学者计划项目(桂教人〔2014〕49号)
关键词
多溴二苯醚
人血清白蛋白
荧光光谱
分子对接
动力学模拟
polybrominated diphenyl ethers
human serum albumin（HSA）
fluorescence spectroscopy
molecular docking
dynamic simulation
