坦索罗辛与β-环糊精相互作用的光度法和分子模拟研究

Study on the interaction between tamsulosin and β-cyclodextrin by spectrophotometry and molecular modeling method

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。

The interaction between tamsulosin and β-cyclodextrin（β-CD） was investigated by UV-visible spectrophotometry under the physiological conditions,combined with molecular modeling method.It was concluded that a spontaneous exothermic process produced in their reactions according to thermodynamic parameters such as ΔH 〈 0 and ΔG 〈 0.At the same time,it was concluded that tamsulosin interacted mainly with β-CD by hydrogen bond and Van Der Waals force according to thermodynamic parameters such as ΔH 〈 0 and ΔS 〈 0.Furthermore,the interaction between them was predicted from molecular level by using molecular modeling method.The results were in agreement with the experimental ones.