分子对接和荧光光谱法研究保泰松与人血清白蛋白的相互作用及机制  

Molecular Docking and Fluorescence Spectroscopy Were Used to Study the Interaction and Mechanism between Bute and Human Serum Albumin

作　　者：侯利杰 张泽 申炳俊[1] 金丽虹[1] HOU Lijie;ZHANG Ze;SHEN Bingjun;JIN Lihong(School of Life Science and Technology,Changchun University of Science and Technology,Changchun 130022)

机构地区：[1]长春理工大学生命科学技术学院,长春130022

出　　处：《长春理工大学学报（自然科学版）》2021年第6期131-137,共7页Journal of Changchun University of Science and Technology(Natural Science Edition)

基　　金：吉林省科技厅发展计划项目(20191102011YY);长春理工大学科技创新基金(JJLG-2018-14)。

摘　　要：在模拟人体生理条件下,利用分子对接模拟、三维荧光光谱、内源荧光光谱和同步荧光光谱,研究了保泰松(PBZ)与人血清白蛋白(HSA)间作用机理。三维荧光和同步荧光光谱表明,PBZ使HSA微环境和构象发生改变。荧光光谱结果表明,PBZ通过静态与非辐射能量转移联合猝灭HSA内源荧光,两者间结合常数为1.96×10^(4) L/mol(310 K),结合距离为0.65 nm。范特霍夫定律计算得到的热力学参数(ΔH=-58.88 kJ/mol和ΔS=54.68 J/(mol·K))说明,PBZ与HSA之间的主要作用力为疏水作用力。分子对接结果显示,PBZ通过疏水作用力与HSA的亚域ⅡA中氨基酸残基进行作用,PBZ周围4.0Å区域还存在ⅠB、ⅡB、ⅢA亚结构域的17个氨基酸残基。本研究有助于从分子水平了解PBZ在人体内的储藏运输过程以及对蛋白质功能的影响机制。Under the condition of simulating human physiology,the action between Phenylbutazone(PBZ)and human serum albumin(HSA)is studied by using molecular simulation,three-dimensional fluorescence spectra,fluorescence spectra and synchronous fluorescence spectra.Three-dimensional fluorescence and synchronous fluorescence analysis shows that the presence of PBZ reduces HSA fluorescence intensity and changes the HSA micro-environment and composition.Fluorescence spectra show that PBZ can effectively annihilate HSA endofly fluorescence,and the annihilation mechanism is static annihilation and non-radiation energy transfer.The Lineweaver-Burk equation is combined with a constant of 1.96×104 L/mol(310 K),the binding distance r is 0.65 nm.The thermodynamic parameters calculated by Van’t Hoff’s law(ΔH=58.88 kJ/mol andΔS=54.68 J/(mol·K)),indicating that the main force between PBZ and HSA is hydrophobic.Molecular docking results show that WF functions with amino acid residues in HSA’s sub-domain IIA by hydrophobic force,and there are still 17 amino acid residues in the 4.0 area around PBZⅠB,ⅡB,andⅢA substructification domains.

关 键 词：保泰松 人血清白蛋白 分子对接 荧光光谱 相互作用 

分 类 号：O657[理学—分析化学]