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

The interaction between sertraline hydrochloride (SRT) and randomly methylated beta-cyclodextrin (RM beta CD) 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 (& UDelta;H), the entropy (& UDelta;S) and the Gibbs free energy (& UDelta;G) 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 beta CD derivatives interacting with SRT and the enthalpy-entropy compensation were observed and interpreted. Furthermore, the connection of RM beta CD with SRT was characterized by circular dichroism spectroscopy (CD) and complexes of beta CD derivatives with SRT were characterized through the computational studies with the use of molecular docking (MD).

Automated summary

The study investigated the interaction between sertraline hydrochloride and randomly methylated beta-cyclodextrin molecules using Isothermal Titration Calorimetry at specific conditions. The thermodynamic functions such as enthalpy, entropy, and Gibbs free energy of binding were calculated, along with the stoichiometry coefficient and binding constant. The obtained results were compared with literature data, and circular dichroism spectroscopy and computational studies were used to further characterize the interaction.