异鼠李素-3-O-新橙皮糖苷与牛血清蛋白的结合及分子对接研究

目的： 研究异鼠李素-3-O-新橙皮糖苷与牛血清蛋白的相互作用。 方法： 采用平衡透析法，高效液相色谱测定异鼠李素-3-O-新橙皮糖苷与牛血清蛋白的结合率。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： 异鼠李素-3-O-新橙皮糖苷与牛血清蛋白的最佳平衡透析时间为16 h，异鼠李素-3-O-新橙皮糖苷低、中、高（2，4，8 mg·L^-1）3个质量浓度的牛血清蛋白结合率分别为（43.23±2.23）%，（45.16±3.12）%，（44.71±3.25）%。牛血清白蛋白同源建模和分子对接结果显示：异鼠李素-3-O-新橙皮糖苷能够与牛血清白蛋白氨基酸残基形成6个氢键。 结论： 异鼠李素-3-O-新橙皮糖苷与牛血清发生中等强度的结合。

Study of Binding and Molecular Docking Between Isorhamnetin-3-O-neohesperidoside and Bovine Serum Protein

Objective: To study the binding ratio of isorhamnetin-3-O-neohesperidoside with bovine serum protein in vitro. Method: Equilibrium dialysis and HPLC were employed to determine the binding rate of isorhamnetin-3-O-neohesperidoside and calf serum. And homology modeling and molecular docking were employed to simulate their interaction. Result: The balance time of dialysis was 16 hours approximately. The serum protein binding rate of isorhamnetin-3-O-neohesperidoside at low, middle and high concentrations (2, 4, 8 mg·L^-1) were (43.23±2.23)%, (45.16±3.12)% and (44.71±3.25)%, respectively. The molecular docking showed that isorhamnetin-3-O-neohesperidoside was able to bind to residue of bovine serum albumin and formed six hydrogen bonds. Conclusion: Isorhamnetin-3-O-neohesperidoside has a medium extent of protein bind with bovine calf serum.