沙蟾毒精与牛血清蛋白的结合及分子对接研究  

Study of binding and molecular docking between arenobufagin and bovine serum protein

作　　者：陆国弟[1] 吴德康[1] 马宏跃[1] 张军峰[2] 尚尔鑫[1] 钱大玮[1] 唐于平[1] 洪敏[1] 华永庆[1] 

机构地区：[1]南京中医药大学药学院江苏省方剂高技术研究重点实验室,南京210046 [2]南京中医药大学基础医学院,南京210046

出　　处：《药物分析杂志》2012年第3期373-378,共6页Chinese Journal of Pharmaceutical Analysis

基　　金：国家自然科学青年基金(30901894;81102762);国家科技支撑计划(华东区中药材规化种植及大宗中药材综合开发技术研究;2011BA104B04);教育部新教师基金(20093237120013);霍英东教育基金会第十二届高等院校青年教师基金(121044);中药制药过程新技术国家重点实验室开放课题(SKL2010Z0404);江苏省中医药局康缘中医药科技创新基金(HZ1007KY)

摘　　要：目的:研究沙蟾毒精(arenobufagin)与牛血清蛋白的相互作用。方法:采用平衡透析法,高效液相色谱测定沙蟾毒精与小牛血清蛋白的结合率。荧光光谱法研究药物与牛血清白蛋白(BSA)的相互作用。采用同源建模和分子对接技术分析药物相互作用模式。结果:沙蟾毒精(1μg.mL-1)与小牛血清蛋白的最佳平衡透析时间为30 h,血清蛋白结合率为(57.9±0.7)%,荧光光谱测得沙蟾毒精与BSA的结合常数为1.02×103L.moL-1。BSA同源建模和分子对接结果显示:沙蟾毒精能够结合到BSA的Site I。结论:沙蟾毒精与小牛血清发生中等强度的结合,白蛋白是沙蟾毒精的载药蛋白。Objective：To study the binding ratio of arenobufagin with bovine serum protein in vitro.Methods： Equilibrium dialysis and HPLC were employed to determine the binding rate of arenobufagin and calf serum.Fluorimetric method was adopted to investigate the interaction between bovine serum albumin（BSA）and arenobufagin.And homology modeling and molecular docking were employed to simulate their interaction.Results： The balance time of dialysis was 30 hours approximately;The binding ratio of arenobufagin 1.0 μg·mL-1 with BSA was（57.9±0.7）%;The binding constant of arenobufagin and BSA was 1.02×103 L·moL-1.The molecular docking showed that arenobufagin was able to bind to the second sub-domain（Site I）of BSA.Conclusion： Arenobufagin has a medium extent of protein bind with bovine calf serum.Albumin was one of proteins binding with arenobufagin.

关 键 词：生物样品 沙蟾毒精 小牛血清 牛血清白蛋白 平衡透析 高效液相色谱 荧光光谱 分子对接 

分 类 号：R917[医药卫生—药物分析学]