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在298.15K下,用滴定式微量热法研究了布洛芬分别与α-、β-、γ-环糊精在Tris-HCl缓冲溶液(pH=7.0)中的包合作用。实验测得了布洛芬-环糊精包合物的实验稳定常数、形成过程的标准焓变、标准吉布斯自由能变及标准熵变等热力学参数。结果表明:布洛芬与α-、β-环糊精的包合过程是焓、熵协同驱动的过程,而γ-环糊精与该药物包合则是熵驱动的。此外,B3LYP/6-31G*//PM3方法用来模拟布洛芬与环糊精的包合过程,计算结果表明布洛芬分子的憎水部分更易于从大口进入环糊精分子的空腔。
The inclusion complex of ibuprofen with α-, β- and γ-cyclodextrin in Tris-HCl buffer solution (pH = 7.0) was studied by titration calorimetry at 298.15K. The experimental stability constants of ibuprofen-cyclodextrin inclusion complex, the standard enthalpy change of formation process, the standard Gibbs free energy change and the standard entropy change were measured experimentally. The results showed that the entrapment process of ibuprofen with α, β-cyclodextrin was enthalpy and entropy synergistic driving process, while the inclusion of γ-cyclodextrin and the drug was entropy-driven. In addition, the B3LYP / 6-31G * / PM3 method was used to simulate the inclusion process of ibuprofen and cyclodextrin. The calculated results show that the hydrophobic part of the ibuprofen molecule is easier to enter the cyclodextrin molecule cavity .