DFT study of the stabilization effect on anthocyanins via secondary interactions

Anthocyanins, which are the labile flavonoid pigments in botanical food, are attracting intensive attention because they can reduce the risk of noncommunicable diseases. Thus, many dietary molecules have been explored to minimize anthocyanin degradation. This study developed a novel model based on t...

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Autores principales:	Yi-Cong Lou, Pu Jing
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Anthocyanin Quantum chemistry Conceptual density functional theory Secondary interactions Degradation Nutrition. Foods and food supply TX341-641
Acceso en línea:	https://doaj.org/article/a8bdb3de25e24deaaa5f647f8887dfc2
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spelling	oai:doaj.org-article:a8bdb3de25e24deaaa5f647f8887dfc22021-12-04T04:36:07ZDFT study of the stabilization effect on anthocyanins via secondary interactions2666-566210.1016/j.fochms.2021.100057https://doaj.org/article/a8bdb3de25e24deaaa5f647f8887dfc22021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2666566221000484https://doaj.org/toc/2666-5662Anthocyanins, which are the labile flavonoid pigments in botanical food, are attracting intensive attention because they can reduce the risk of noncommunicable diseases. Thus, many dietary molecules have been explored to minimize anthocyanin degradation. This study developed a novel model based on the density functional theory (DFT) and conceptual density functional theory (CDFT) to screen small dietary compounds that can stabilize aqueous anthocyanins. The progression of anthocyanin degradation, which was modeled as an aqueous food system, was illustrated using thermodynamic computation and relaxed scanning. The nucleophilic index and dipole moment were applied to quantify van der Waals interaction between anthocyanins and stabilizers. Two equations based on first-order kinetics were established to demonstrate that the equilibrium constant and free energy of the binding reaction between anthocyanins and stabilizers were theoretically important. The change in binding free energy change (ΔG) may be the best indicator of the protection offered by dietary stabilizers on anthocyanins, which was demonstrated by comparisons of computational ΔG with the thermal half time from the previous study on the effects of gallic/ferulic/caffeic acids on anthocyanin stability. Based on established forecasting methods, trans-resveratrol (ΔG = −35.63 kJ/mol) was found to be the best stabilizer among dietary compounds.Yi-Cong LouPu JingElsevierarticleAnthocyaninQuantum chemistryConceptual density functional theorySecondary interactionsDegradationNutrition. Foods and food supplyTX341-641ENFood Chemistry: Molecular Sciences, Vol 3, Iss , Pp 100057- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Anthocyanin Quantum chemistry Conceptual density functional theory Secondary interactions Degradation Nutrition. Foods and food supply TX341-641
spellingShingle	Anthocyanin Quantum chemistry Conceptual density functional theory Secondary interactions Degradation Nutrition. Foods and food supply TX341-641 Yi-Cong Lou Pu Jing DFT study of the stabilization effect on anthocyanins via secondary interactions
description	Anthocyanins, which are the labile flavonoid pigments in botanical food, are attracting intensive attention because they can reduce the risk of noncommunicable diseases. Thus, many dietary molecules have been explored to minimize anthocyanin degradation. This study developed a novel model based on the density functional theory (DFT) and conceptual density functional theory (CDFT) to screen small dietary compounds that can stabilize aqueous anthocyanins. The progression of anthocyanin degradation, which was modeled as an aqueous food system, was illustrated using thermodynamic computation and relaxed scanning. The nucleophilic index and dipole moment were applied to quantify van der Waals interaction between anthocyanins and stabilizers. Two equations based on first-order kinetics were established to demonstrate that the equilibrium constant and free energy of the binding reaction between anthocyanins and stabilizers were theoretically important. The change in binding free energy change (ΔG) may be the best indicator of the protection offered by dietary stabilizers on anthocyanins, which was demonstrated by comparisons of computational ΔG with the thermal half time from the previous study on the effects of gallic/ferulic/caffeic acids on anthocyanin stability. Based on established forecasting methods, trans-resveratrol (ΔG = −35.63 kJ/mol) was found to be the best stabilizer among dietary compounds.
format	article
author	Yi-Cong Lou Pu Jing
author_facet	Yi-Cong Lou Pu Jing
author_sort	Yi-Cong Lou
title	DFT study of the stabilization effect on anthocyanins via secondary interactions
title_short	DFT study of the stabilization effect on anthocyanins via secondary interactions
title_full	DFT study of the stabilization effect on anthocyanins via secondary interactions
title_fullStr	DFT study of the stabilization effect on anthocyanins via secondary interactions
title_full_unstemmed	DFT study of the stabilization effect on anthocyanins via secondary interactions
title_sort	dft study of the stabilization effect on anthocyanins via secondary interactions
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/a8bdb3de25e24deaaa5f647f8887dfc2
work_keys_str_mv	AT yiconglou dftstudyofthestabilizationeffectonanthocyaninsviasecondaryinteractions AT pujing dftstudyofthestabilizationeffectonanthocyaninsviasecondaryinteractions
_version_	1718372933160665088

DFT study of the stabilization effect on anthocyanins via secondary interactions

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