2026-06-30T04:10:01Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/93192024-07-02T00:05:24Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Repositorio Institucional de la Universidad de Burgos
author
Aguilar Cuesta, Nuria
author
Bol Arreba, Alfredo
author
Atilhan, Mert
author
Aparicio Martínez, Santiago
2024-07-01T06:54:07Z
2024-07-01T06:54:07Z
2023-10-18
2692-1944
http://hdl.handle.net/10259/9319
10.1021/acsfoodscitech.3c00281
2692-1944
The 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.
eng
Atribución 4.0 Internacional
Theoretical Insights into Flavonol Solubilization by Deep Eutectic Solvents
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/9319/1/Aguilar-fst_2023.pdf
File
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9ff11dad55f183fafcc880259ffa6bf4
9198365
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Aguilar-fst_2023.pdf