Systematic investigation and molecular modelling of complexation between several groups of flavonoids and HP-β-cyclodextrins
| Autor: | Maravillas Pérez-Abril, Carmen Lucas-Abellán, Julián Castillo-Sánchez, Horacio Pérez-Sánchez, José P. Cerón-Carrasco, Isabel Fortea, José A. Gabaldón, Estrella Núñez-Delicado |
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| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: | |
| Zdroj: | Journal of Functional Foods, Vol 36, Iss , Pp 122-131 (2017) |
| Druh dokumentu: | article |
| ISSN: | 1756-4646 84835907 |
| DOI: | 10.1016/j.jff.2017.06.052 |
| Popis: | Flavonoids play an important role in the food and pharmaceutical industries and its molecular structure is responsible for their bioavailability and activity. Their very low water-solubility reduces their bioavailability. HP-β-cyclodextrins have been used to improve this parameter. Our results permit a better understanding of the influence of flavonoid molecular skeletons on the cyclodextrin complexation process. Molecular docking analysis showed that the most stable complex with HP-β-CD is that formed by kaempferol, being its stability mainly due to the hydrogen bonds network established between oxygen at positions 3, 4, 5 and 7 and to the hydrophobic stabilization of its aromatic scaffold within the inner cavity of HP-β-CD. The highest relative effect of the different substructures on inclusion efficacy is, primarily, the result of the conjugation between three elements on the flavonoid C-ring: the carbonyl group in C-4 position, the double bond C2C3 and the hydroxyl group in C-3 position. |
| Databáze: | Directory of Open Access Journals |
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