分子荧光光谱法结合分子动力学模拟研究2'-OH-BDE-68与HSA的相互作用
Study on the Interaction Between 2'-OH-BDE-68 and HAS by Molecular Fluorospectrometry and Molecular Dynamics Simulation
摘 要
结合分子荧光光谱法、分子对接和分子动力学模拟等方法研究了在生理条件（pH 7.40）下2'-羟基-2，3'，4，5-四溴二苯醚（2'-OH-BDE-68）与人血清白蛋白（HSA）的相互作用及其对HSA构象的影响。结果表明：① 2'-OH-BDE-68对HSA内源性荧光的猝灭属静态猝灭和非辐射能量转移过程；② 两者之间的反应是以疏水作用力为主辅以微弱的静电作用的自发反应过程；③ 2'-OH-BDE-68与HSA的结合在10 ns内趋于平衡，结合位点在Site Ⅰ；④ 复合物的形成使HSA分子中的色氨酸的疏水性增加，从而HSA的二级结构发生改变。
分子对接
分子动力学模拟
2'-羟基-2,3',4,5-四溴二苯醚
人血清白蛋白
Molecular fluorospectrometry
Molecular docking
Molecular dynamics simulation
2'-Hydroxy-2,3',4,5-tetrabromo diphenyl ethers
Human serum albumin
Abstract
A study on the interaction of 2'-hydroxy-2,3',4,5-tetrabromo diphenyl ethers (2'-OH-BDE-68) with human serum albumin (HSA) and its effect on the conformation of HSA was made by molecular fluorospectrometry, molecular docking and molecular dynamics simulation, under physiological condition of pH 7.4. The results showed as follows:① quenching of the intra-originated fluorescence of HSA by the presence of 2'-OH-BDE-68 was a static process with non-radiative energy transfer. ② The hydrophobic action together with the weak electrostatic effort was the main power for impetus of the interaction, which was proved to be a spontaneous reaction. ③ The interaction of 2'-OH-BDE-68 with HSA attained to equilibrium within 10 ns, and the binding site of the complex was located at Site Ⅰ. ④ That formation of the complex led to enhancement of hydrophobicity of the tryptophan in HSA. As a result of these actions, the secondary conformation of HSA was changed.
中图分类号 O657.3 DOI 10.11973/lhjy-hx201701002
所属栏目 试验与研究
基金项目 国家自然科学基金（21267008；21167006）；广西自然科学基金（2013GXNSFAA019034）资助
收稿日期 2015/12/9
修改稿日期
网络出版日期
作者单位点击查看
联系人作者易忠胜(yzs@glut.edu.cn)
备注李志娟(1990-),女,广西贵港人,在读学生,专业方向为化学计量学和环境毒理学。
引用该论文: LI Zhi-juan,WEI Ming-feng,WEI Yong,WU Zhi-wei,YI Zhong-sheng. Study on the Interaction Between 2'-OH-BDE-68 and HAS by Molecular Fluorospectrometry and Molecular Dynamics Simulation[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2017, 53(1): 6～11
李志娟,韦明奉,韦勇,伍智蔚,易忠胜. 分子荧光光谱法结合分子动力学模拟研究2'-OH-BDE-68与HSA的相互作用[J]. 理化检验－化学分册, 2017, 53(1): 6～11
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【5】李子扬,陈永亨.多溴联苯醚的环境行为及其生态毒理效应[J].科学技术与工程, 2011,11(1):97-105.
【6】万斌,郭良宏.多溴联苯醚的环境毒理学研究进展[J].环境化学, 2011,30(1):143-152.
【7】宋玉民,吴锦绣,郑秀荣,等.稀土金属离子与人血清白蛋白的相互作用[J].无机化学学报, 2006,22(9):1615-1622.
【8】杨曼曼,席小莉,杨频.变温下荧光猝灭和加强理论公式合理性的比较[J].化学学报, 2006,64(14):1437-1445.
【9】耿韶光,贠嫣茹,江晓莹,等.6-氯嘌呤与人血清白蛋白的相互作用及分析应用[J].科学通报, 2012,57(10):805-812.
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