Spectroscopic and theoretical study of the ...
Document type :
Article dans une revue scientifique: Article original
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Title :
Spectroscopic and theoretical study of the pH effect on the optical properties of the calcium-morin system.
Author(s) :
Thaviligadu, D. J. [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Labarrière, L. [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Moncomble, Aurélien [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Cornard, Jean-Paul [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Labarrière, L. [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Moncomble, Aurélien [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Cornard, Jean-Paul [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Journal title :
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-...]
Abbreviated title :
Spectrochim Acta A Mol Biomol Spectrosc
Volume number :
225
Pages :
117492
Publication date :
2019-09-07
ISSN :
1873-3557
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
English abstract : [en]
Morin (2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one) is an abundant flavonoid with various pharmacological and biological activities. Considering the ubiquitous presence of calcium cations in biological systems, ...
Show more >Morin (2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one) is an abundant flavonoid with various pharmacological and biological activities. Considering the ubiquitous presence of calcium cations in biological systems, it seems relevant to study the interaction of this ion with morin and the influence of pH on this system. In a first step, among the four hypothetical chelation sites, the preferential fixing site, its protonation state and the Ca environment have been determined by combining electronic spectroscopies and density functional theory (DFT) and time-dependent DFT calculations. Then, using the same methodology, the fate of the formed complex with the variation of pH was studied. Calcium chelation occurs with the 3-hydroxy-4-keto site with deprotonation of the hydroxyl group. The coordination number of CaII does not seem to be a determining parameter insofar whatever the number of solvent molecules present in the coordination sphere of the metal, the calculation of the electronic transitions leads to the same results. With the increase in pH, a first deprotonation of the complex occurs at the level of a solvent molecule in the metal coordination sphere, followed by a deprotonation of the hydroxyl function in position 7.Show less >
Show more >Morin (2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one) is an abundant flavonoid with various pharmacological and biological activities. Considering the ubiquitous presence of calcium cations in biological systems, it seems relevant to study the interaction of this ion with morin and the influence of pH on this system. In a first step, among the four hypothetical chelation sites, the preferential fixing site, its protonation state and the Ca environment have been determined by combining electronic spectroscopies and density functional theory (DFT) and time-dependent DFT calculations. Then, using the same methodology, the fate of the formed complex with the variation of pH was studied. Calcium chelation occurs with the 3-hydroxy-4-keto site with deprotonation of the hydroxyl group. The coordination number of CaII does not seem to be a determining parameter insofar whatever the number of solvent molecules present in the coordination sphere of the metal, the calculation of the electronic transitions leads to the same results. With the increase in pH, a first deprotonation of the complex occurs at the level of a solvent molecule in the metal coordination sphere, followed by a deprotonation of the hydroxyl function in position 7.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
Université de Lille
CNRS
CNRS
Collections :
Submission date :
2024-02-28T23:10:41Z
2024-03-11T10:54:16Z
2024-03-11T10:54:16Z
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