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A physicochemical, thermodynamical, structural and computational evaluation of kynurenic acid/cyclodextrin complexes

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dc.contributor.authorMatencio Durán, Adrián
dc.contributor.authorCaldera, Fabrizio
dc.contributor.authorRubin Pedrazzo, Alberto
dc.contributor.authorMonfared, Yousef Khazaei
dc.contributor.authorDhakar, Nilesh K.
dc.contributor.authorTrotta, Francesco
dc.contributor.departmentBioquímica y Biología Molecular A
dc.contributor.otherFacultad de Biología
dc.date.accessioned2026-02-24T11:05:20Z
dc.date.available2026-02-24T11:05:20Z
dc.date.copyright© 2021, Elsevier Ltd. All rights reserved
dc.date.issued2021-03-23
dc.description.abstractIn this work, the interaction between Kynurenic acid (KYNA) and several natural and modified cyclodextrins (CDs) is carried out. Among all the CD tested, HPβ-CD showed the strongest complexation constant (KF), with a value of 270.94 ± 29.80 M−1. Between natural (α- and β-) CDs, the complex of KYNA with β-CD was the most efficient. The inclusion complex of KYNA with CDs showed a strong influence of pH and temperature. The KF value decreased at high pH values, when the pKa was passed. Moreover, an increase of the temperature caused a decrease in the KF values. The thermodynamic parameters of the complexation (ΔH°, ΔS° and ΔG°) were studied with negative entropy, enthalpy and spontaneity of the process at 25 °C. Moreover, the inclusion complex was also characterized using FTIR and TGA. Finally, molecular docking calculations provided different interactions and their influence in the complexation constant.
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dc.format.extent7
dc.identifier.citationFood Chemistry 356 (2021) 129639
dc.identifier.doihttps://doi.org/10.1016/j.foodchem.2021.129639
dc.identifier.eissn1873-7072
dc.identifier.issn0308-8146
dc.identifier.urihttp://hdl.handle.net/10201/211861
dc.languageeng
dc.publisherElsevier
dc.relationThis work is the result of an aid to postdoctoral training and improvement abroad (for Adrián Matencio, number 21229/PD/19) financed by the Fundación Séneca (Región de Murcia, Spain).
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S0308814621006452
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectCyclodextrin
dc.subjectInclusion complex
dc.subjectPhysicochemical
dc.subjectStability
dc.subjectKynurenic acid
dc.subject.odsNo relacionado con ningún objetivo de desarrollo sostenible
dc.titleA physicochemical, thermodynamical, structural and computational evaluation of kynurenic acid/cyclodextrin complexes
dc.typeinfo:eu-repo/semantics/article
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dspace.entity.typePublicationes
relation.isAuthorOfPublication2b27b2a8-a450-4aee-a915-35bd793b9a2c
relation.isAuthorOfPublication.latestForDiscovery2b27b2a8-a450-4aee-a915-35bd793b9a2c
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