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 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 en...

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Autores principales:	Sylwia Belica-Pacha, Mateusz Daśko, Vyacheslav Buko, Ilya Zavodnik, Katarzyna Miłowska, Maria Bryszewska
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	sertraline hydrochloride β-cyclodextrin methylated β-cyclodextrin isothermal titration calorimetry circular dichroism molecular docking Biology (General) QH301-705.5 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/c6b103e71a044f9bb59c222e259b487b
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spelling	oai:doaj.org-article:c6b103e71a044f9bb59c222e259b487b2021-11-25T17:55:41ZThermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results10.3390/ijms2222123571422-00671661-6596https://doaj.org/article/c6b103e71a044f9bb59c222e259b487b2021-11-01T00:00:00Zhttps://www.mdpi.com/1422-0067/22/22/12357https://doaj.org/toc/1661-6596https://doaj.org/toc/1422-0067The 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).Sylwia Belica-PachaMateusz DaśkoVyacheslav BukoIlya ZavodnikKatarzyna MiłowskaMaria BryszewskaMDPI AGarticlesertraline hydrochlorideβ-cyclodextrinmethylated β-cyclodextrinisothermal titration calorimetrycircular dichroismmolecular dockingBiology (General)QH301-705.5ChemistryQD1-999ENInternational Journal of Molecular Sciences, Vol 22, Iss 12357, p 12357 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	sertraline hydrochloride β-cyclodextrin methylated β-cyclodextrin isothermal titration calorimetry circular dichroism molecular docking Biology (General) QH301-705.5 Chemistry QD1-999
spellingShingle	sertraline hydrochloride β-cyclodextrin methylated β-cyclodextrin isothermal titration calorimetry circular dichroism molecular docking Biology (General) QH301-705.5 Chemistry QD1-999 Sylwia Belica-Pacha Mateusz Daśko Vyacheslav Buko Ilya Zavodnik Katarzyna Miłowska Maria Bryszewska Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
description	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).
format	article
author	Sylwia Belica-Pacha Mateusz Daśko Vyacheslav Buko Ilya Zavodnik Katarzyna Miłowska Maria Bryszewska
author_facet	Sylwia Belica-Pacha Mateusz Daśko Vyacheslav Buko Ilya Zavodnik Katarzyna Miłowska Maria Bryszewska
author_sort	Sylwia Belica-Pacha
title	Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
title_short	Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
title_full	Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
title_fullStr	Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
title_full_unstemmed	Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
title_sort	thermodynamic studies of interactions between sertraline hydrochloride and randomly methylated β-cyclodextrin molecules supported by circular dichroism spectroscopy and molecular docking results
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/c6b103e71a044f9bb59c222e259b487b
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results

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