2026-05-12T03:49:47Zhttps://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 836 600 0000-0002-9339-4330 Bol Arreba, Alfredo 70 600 0000-0003-4641-4826 Atilhan, Mert 51023856-6e72-4667-b27a-fe52e5115d61 600 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 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 THUMBNAIL Aguilar-fst_2023.pdf.jpg Aguilar-fst_2023.pdf.jpg IM Thumbnail image/jpeg 5123 https://riubu.ubu.es/bitstream/10259/9319/4/Aguilar-fst_2023.pdf.jpg e2f2711311c76125a00028c0314d821e MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/9319/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/9319/2/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 2 ORIGINAL Aguilar-fst_2023.pdf Aguilar-fst_2023.pdf application/pdf 9198365 https://riubu.ubu.es/bitstream/10259/9319/1/Aguilar-fst_2023.pdf 9ff11dad55f183fafcc880259ffa6bf4 MD5 1 10259/9319 oai:riubu.ubu.es:10259/9319 2024-07-02 02:05:24.946 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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