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

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10ns内趋于平衡,结合位点在SiteⅠ;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。

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.