稳态荧光技术及分子对接模拟研究党参炔苷与牛血清蛋白的相互作用  

Interaction Between Lobetyolin and Bovine Serum Albumin by Steady-State Fluorescence and Molecular Docking

作　　者：李端 远俊洋 侯嘉[1] 邵士俊[2] 杨扶德[1] LI Duan;YUAN Jun-yang;HOU Jia;SHAO Shi-jun;YANG Fu-de(Gansu University of Chinese Medicine,Lanzhou 730000,China;Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,Lanzhou 730000,China)

机构地区：[1]甘肃中医药大学,兰州730000 [2]中国科学院兰州化学物理研究所,兰州730000

出　　处：《中国实验方剂学杂志》2020年第12期162-169,共8页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：国家重点研发计划项目(2018YFC1706300);国家自然科学基金项目(81360622);甘肃省省属普通本科高校基本科研业务费专项(甘财教[2014]63号-5);兰州市2014年人才创新创业专项(2014-2-15);甘肃省高等学校科研项目(2014B-055)。

摘　　要：目的:基于稳态荧光技术及分子对接模拟技术对党参炔苷与牛血清白蛋白(bovine serum albumin,BSA)的相互作用进行研究。方法:运用稳态荧光分析方法,通过荧光猝灭、紫外吸收谱、分子对接模拟及药物竞争实验等对党参炔苷-BSA体系的猝灭常数、结合常数、位点数、结合位置、作用力类型和作用距离进行分析,同时考查金属阳离子对党参炔苷-BSA体系猝灭常数的影响。结果:党参炔苷-BSA体系的猝灭常数为1.25×10^4L·mol^-1(37℃);结合常数为2.95×10^4L·mol^-1(37℃),位点数为1个,在BSA的ⅡA区位点1结合;热力学参数ΔH=^-19.374 kJ·mol^-1,ΔS=23.1 J·mol^-1·K^-1;相互作用距离为3.2 nm;金属离子会加速党参炔苷-BSA体系的猝灭。结论:通过稳态荧光技术、紫外吸收谱、分子对接模拟等方法,从分子角度说明了党参炔苷与BSA结合的猝灭机制为静态猝灭,相互作用力为静电作用力,二者能很好的结合,为以后筛选优化类似党参炔苷结构的药物提供了相关数据,并且对于党参炔苷在体内的代谢研究有着重要的参考意义,同时也说明了分子对接模拟结果与稳态荧光分析法得出的实验结果差异不大。Objective:The interaction between lobetyolin and bovine serumal bumin(bovine serum albumin,BSA).Method:By the steady-state fluorescence analysis method,the molecular-docking,ultraviolet absorption spectrum and fluorescence quenching were used to calculate quenching constant and binding constant,the number of sites,the position,the force and the distance of lobetyolin-BSA system.In addition,the effect of metalionson quenching constant of the lobetyolin-BSA system was studied.Result:The quenching constant was 1.25×10^4 L·mol^-1(37℃),the binding constant was 2.95×10^4 L·mol^-1(37℃),and the number of sites was 1 and bound with site 1 inⅡA of BSA,thermodynamic meters wereΔH=^-19.374 kJ·mol^-1,ΔS=23.1 J·mol^-1·K^-1,the interaction distance was 3.2 nm.Meta lions could accelerate the quenching.Conclusion:By the steadystate fluorescence technique,molecular-docking and ultraviolet absorption spectrum,the quenching mechanism of Lobetyolin-BSA is quiescent quenching,and the interactive force is electro static force.The Lobetyolin-BSA can be well combined.At the same time,it also shows that the molecular docking results are similar to the experimental results obtained by steady-state fluorescence analysis.

关 键 词：党参炔苷 牛血清白蛋白 稳态荧光 分子对接模拟 静态猝灭 

分 类 号：R22[医药卫生—中医基础理论] R289[医药卫生—中医学]