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Open AccessArticle

Native Quercetin as a Chloride Receptor in an Organic Solvent

1
Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Ferrara, Via Luigi Borsari 46, I-44121 Ferrara, Italy
2
Instituto de Sintesis Quimica y Catalisis Homogenea (ISQCH). Universidad de Zaragoza-CSIC, 50009 Zaragoza, Spain
3
Instituto de Biocomputación y Física de Sistemas Complejos (BIFI), Universidad de Zaragoza, 50009 Zaragoza, Spain
*
Authors to whom correspondence should be addressed.
Molecules 2018, 23(12), 3366; https://doi.org/10.3390/molecules23123366
Received: 23 November 2018 / Revised: 10 December 2018 / Accepted: 18 December 2018 / Published: 19 December 2018
The binding properties of quercetin toward chloride anions were investigated by means of 1H-NMR, 13C-NMR, and electrospray ionization mass spectrometry (ESI-MS) measurements, as well as computational calculations. The results indicate that quercetin behaves primarily as a ditopic receptor with the binding site of the B ring that exhibits stronger chloride affinity compared to the A ring. However, these sites are stronger receptors than those of catechol and resorcinol because of their conjugation with the carbonyl group located on the C ring. The 1:1 and 1:2 complexation of this flavonoid with Cl was also supported by ESI mass spectrometry. View Full-Text
Keywords: quercetin; chloride binding; NMR titrations; quantum mechanics density functional theory (QM-DFT) calculations; molecular dynamics (MD) calculations quercetin; chloride binding; NMR titrations; quantum mechanics density functional theory (QM-DFT) calculations; molecular dynamics (MD) calculations
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MDPI and ACS Style

Abdi Bellau, M.L.; Bortolini, O.; Fantin, G.; Fogagnolo, M.; Ragno, D.; Delso, I.; Merino, P. Native Quercetin as a Chloride Receptor in an Organic Solvent. Molecules 2018, 23, 3366.

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