2026-06-30T05:21:58Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/93192024-07-02T00:05:24Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

Aguilar Cuesta, Nuria Bol Arreba, Alfredo Atilhan, Mert 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. application/pdf eng ACS Publications ACS Food Science & Technology. 2023, V. 3, n. 11, p. 1931-1947 https://doi.org/10.1021/acsfoodscitech.3c00281 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Química física Chemistry, Physical and theoretical Theoretical Insights into Flavonol Solubilization by Deep Eutectic Solvents info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion ACS Food Science & Technology 3 11 1931 1947