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dc.contributor.authorAguilar Cuesta, Nuria 
dc.contributor.authorBol Arreba, Alfredo 
dc.contributor.authorAtilhan, Mert
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2024-07-01T06:54:07Z
dc.date.available2024-07-01T06:54:07Z
dc.date.issued2023-10-18
dc.identifier.issn2692-1944
dc.identifier.urihttp://hdl.handle.net/10259/9319
dc.description.abstractThe low solubility of flavonols in common solvents such as water hinders their extraction from natural sources, solubility, and bioavailability; thus, new solvents are required for the development of flavonols’ related technologies and applications. The alternative of deep eutectic solvents for flavonols solubilization is considered in this work through the analysis of the properties and structure of archetypical flavonols (galangin, kaempferol, quercetin, myricetin) in a model deep eutectic solvent (choline chloride:glycerol 1:2) as a function of flavonol concentration through the use of a theoretical approach combining density functional theory and classical molecular dynamics simulations. The solvation and self-aggregation of flavonols in the considered solvent are analyzed through the study of extension and the nature of hydrogen bonding. The complexity of the considered fluids stands on the competing effect for hydrogen bonding development between the components of the solvent, those between the solvent and the flavonols, and the trend to self-aggregation between flavonol molecules, thus determining the solubility of flavonols and the mechanism of solubilization.en
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherACS Publicationsen
dc.relation.ispartofACS Food Science & Technology. 2023, V. 3, n. 11, p. 1931-1947en
dc.rightsAtribución 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleTheoretical Insights into Flavonol Solubilization by Deep Eutectic Solventsen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1021/acsfoodscitech.3c00281es
dc.identifier.doi10.1021/acsfoodscitech.3c00281
dc.identifier.essn2692-1944
dc.journal.titleACS Food Science & Technologyen
dc.volume.number3es
dc.issue.number11es
dc.page.initial1931es
dc.page.final1947es
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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