Quantum chemical study and isothermal titration calorimetry of β-cyclodextrin complexes with mianserin in aqueous solution.

阅读量:

36

作者:

AnnaIgnaczakBart?omiejPa?eczSylwiaBelica-Pacha

展开

摘要:

β-Cyclodextrin (β-CD) is studied as a carrier of the drug mianserin (MIA). β-CD with MIA adducts with 1 : 1 and 2 : 1 stoichiometry are investigated in vacuo and in water using quantum chemical methods: PM6 and B3LYP/6-31G(d,p). An effect of the dispersion correction GD2 and the basis set superposition error on the complexation energies is also evaluated. Additionally, the interaction between MIA hydrochloride and β-CD in aqueous solution at 298.15 K is examined experimentally by isothermal titration calorimetry. Interaction parameters, such as the binding constant, enthalpy, entropy and Gibbs free energy, are presented. Analysis of the obtained data led to the following conclusions: the interaction of MIA with β-CD is rather strong; there is no significant energetic difference between the 1 : 1 complexes of β-CD with S-MIA and R-MIA enantiomers; the 2 : 1 (β-CD : MIA) adduct is energetically more favorable than 1 : 1; the complex formation of MIA + β-CD is enthalpy and entropy driven.

展开

DOI:

10.1039/c6ob02109c

被引量:

2

年份:

2017

通过文献互助平台发起求助,成功后即可免费获取论文全文。

相似文献

参考文献

引证文献

引用走势

2017
被引量:1

辅助模式

0

引用

文献可以批量引用啦~
欢迎点我试用!

引用