支持圆二色光谱和分子对接结果的盐酸舍曲林与随机甲基化β-环糊精分子相互作用的热力学研究。

Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results.

机构信息

Unit of Biophysical Chemistry, Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 165, 90-236 Lodz, Poland.

Department of Inorganic Chemistry, Faculty of Chemistry, Gdansk University of Technology, Narutowicza 11/12, 80-233 Gdansk, Poland.

出版信息

Int J Mol Sci. 2021 Nov 16;22(22):12357. doi: 10.3390/ijms222212357.

The interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RMβCD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used-Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (ΔH), the entropy (ΔS) and the Gibbs free energy (ΔG) of binding for the examined system. Moreover, the stoichiometry coefficient of binding (n) and binding/association constant (K) value have been calculated from the experimental results. The obtained outcome was compared with the data from the literature for other non-ionic βCD derivatives interacting with SRT and the enthalpy-entropy compensation were observed and interpreted. Furthermore, the connection of RMβCD with SRT was characterized by circular dichroism spectroscopy (CD) and complexes of βCD derivatives with SRT were characterized through the computational studies with the use of molecular docking (MD).

在大气压力下 298.15 K 温度条件下，研究了盐酸舍曲林（SRT）和随机甲基化β-环糊精（RMβCD）分子之间的相互作用。所采用的方法——等温热力学滴定法（ITC）能够确定结合系统的热力学函数值，如结合焓（ΔH）、熵（ΔS）和吉布斯自由能（ΔG）。此外，还根据实验结果计算了结合的化学计量系数（n）和结合/缔合常数（K）值。将得到的结果与文献中其他与 SRT 相互作用的非离子βCD 衍生物的数据进行了比较，并观察到了焓熵补偿现象，并对其进行了解释。此外，通过圆二色性光谱（CD）对 RMβCD 与 SRT 的连接进行了表征，并通过使用分子对接（MD）进行的计算研究对βCD 衍生物与 SRT 的复合物进行了表征。