在模拟生理条件下,采用光度法和分子模拟技术研究了坦索罗辛与β-环糊精(β-CD)的相互作用。由实验所得的热力学参数ΔH<0,ΔG<0,说明坦索罗辛与β-CD发生了一个放热、自发的结合过程;由ΔH<0且ΔS<0推断二者主要靠氢键和范德华力发生作用。采用分子模拟技术对其相互作用从分子水平上进行预测,其结果与实验结果基本一致。 Under simulated physiological conditions, the interaction between tamsulosin and β-cyclodextrin (β-CD) was studied spectrophotometrically and by molecular modeling techniques. From the experimental thermodynamic parameters ΔH <0, ΔG <0, indicating that tamsulosin and β-CD occurred an exothermic spontaneous binding process; ΔH <0 and ΔS <0 deduced that the two rely mainly on hydrogen bonds and Van der Waals forces have a role. The molecular simulation technique was used to predict the interaction at the molecular level. The results are in good agreement with the experimental results.