沙蟾毒精与牛血清蛋白的结合及分子对接研究

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(1 μg·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1.02×10³ L·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.

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