基于光谱学和分子对接方法的藤黄酸与牛血清蛋白的相互作用研究  

Interaction Between Gambogic Acid and Bovine Serum Albumin Based on Spectroscopy and Molecular Docking Methods

作　　者：卞在东 文峻 张辉兰 闫恳 黄鹏 倪佳[1] 黄和平 BIAN Zaidong;WEN Jun;ZHANG Huilan;YAN Ken;HUANG Peng;NI Jia;HUANG Heping(College of Pharmacy,Anhui University of Chinese Medicine,Hefei 230038,China;Anhui Key Laboratory of Chinese Medicine Research and Development,Anhui University of Chinese Medicine,Hefei 230012,China)

机构地区：[1]安徽中医药大学药学院,安徽合肥230038 [2]安徽中医药大学中药研究与开发安徽省重点实验室,安徽合肥230012

出　　处：《现代中药研究与实践》2023年第6期22-28,共7页Research and Practice on Chinese Medicines

基　　金：安徽省高校自然科学研究项目(KJ2020A0422)。

摘　　要：目的研究藤黄酸(GA)与牛血清白蛋白(BSA)的相互作用,为深入探析藤黄酸在体内的运转过程提供理论依据。方法采用紫外-可见光谱法(UV)、荧光光谱法(FS)、圆二色光谱法(CD)和分子对接方法。结果实验表明GA对BSA荧光猝灭的原因是静态猝灭和非辐射能量转移所致;计算得到GA与BSA在不同温度下获得的结合常数(K_(a))分别为8.670×10^(5)(290 K)、5.058×10^(5)(300 K)和3.027×10^(5)(310 K),结合位点数(n)约为1;基于Förster能量转移理论,GA-BSA中供体和受体之间的距离为2.94 nm;根据热力学参数计算得到ΔH<0、ΔS<0、ΔG<0,说明GA-BSA的结合作用力主要有氢键相互作用和范德华力,且该结合过程为自发过程;紫外光谱、同步荧光和圆二色性实验结果表明,GA与BSA的结合诱导BSA发生一定的构象变化;分子对接结果同样表明GA与BSA的结合诱导BSA发生一定的构象变化,GA-BSA的结合作用力主要为氢键相互作用和范德华力。结论研究结果有助于了解GA与BSA的相互作用,为揭示GA在体内的运输、代谢及毒理作用机制提供参考。Objective To study the interaction of Gambogic acid(GA)with Bovine Serum Albumin(BSA),provide a theoretical basis to analyze the Gambogic acid ether transit in vivo.Methods Ultraviolet spectroscopy,flurescence spectroscopy,circular dichroism and molecular docking had been applied in the experiment.Results The experiment showed that the static quenching and the non-radiation energy transfer were the two main reasons which were leading the fluorescence quenching of BSA.The calculated apparent binding constant(Ka)between GA and BSA at different temperatures respectively were 8.670×10^(5) at 290 K,5.058×10^(5) at 300 K,3.027×10^(5) at 310 K and the number of combination sites was about 1.Based on Förster energy transfer theory,the distance between donor and acceptor in GA-BSA was 2.94 nm;According to the calculation of thermodynamic parameters,ΔH<0,ΔS<0,ΔG<0 showed that the binding force of GA-BSA mainly includes hydrogen bond interaction and van der Waals force,and the binding process was spontaneous.The results of UV spectrum,synchronous fluorescence and circular dichroism experiments showed that the combination of GA and BSA induced a certain conformational change of BSA.The molecular docking results also showed that the binding of GA and BSA induced a certain conformational change of BSA,and the binding forces of GA-BSA were mainly hydrogen bond interaction and van der Waals force.Conclusion These findings are helpful in understanding the interaction between GA and BSA,and provide reference for revealing the transport,metabolism and toxicological mechanisms of GA in vivo.

关 键 词：藤黄酸 牛血清蛋白 紫外-可见光谱法 荧光光谱法 圆二色光谱法 分子对接 

分 类 号：R285.5[医药卫生—中药学]