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

Sylwia Belica-Pacha; Mateusz Daśko; Vyacheslav Buko; Ilya Zavodnik; Katarzyna Miłowska; Maria Bryszewska

doi:10.3390/ijms222212357

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

Abstract

The interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β 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 (DH), the entropy (DS) and the Gibbs free energy (DG) 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 RM β CD 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).

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Authors (6)

Sylwia Belica-Pacha
Mateusz Daśko dr inż.
Vyacheslav Buko
Ilya Zavodnik
Katarzyna Miłowska
Maria Bryszewska

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DOI:: Digital Object Identifier (open in new tab) 10.3390/ijms222212357
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Category:: Articles
Type:: artykuły w czasopismach
Published in:: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES no. 22,
ISSN: 1661-6596
Language:: English
Publication year:: 2021
Bibliographic description:: Belica-Pacha S., Daśko M., Buko V., Zavodnik I., Miłowska K., Bryszewska M.: Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results// INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES -Vol. 22,iss. 22 (2021), s.12357-
DOI:: Digital Object Identifier (open in new tab) 10.3390/ijms222212357
Verified by:: Gdańsk University of Technology