Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study

Autor:	Yunkui Li, Mario Prejanò, Marirosa Toscano, Nino Russo
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	oenin malvidin-3-O-glucoside syringic acid copigmentation density functional theory hydrogen bonding Chemistry QD1-999
Zdroj:	Frontiers in Chemistry, Vol 7 (2019)
Druh dokumentu:	article
ISSN:	2296-2646 90046234
DOI:	10.3389/fchem.2019.00579
Popis:	On the basis of the dispersion-corrected density functional theory, a computational model is proposed to describe the oenin/syringic acid copigmentation and to explore the non-covalent interaction between the anthocyanin and the copigment in the framework of implicit solvent approach. The predicted binding free energy and visible spectrum shift of this copigmentation complex are in accordance with the experimental observations. The used model provides a good structural description of oenin/syringic acid complex and suggests that the intermolecular hydrogen bonding, in which the hydroxyl-rich sugar moiety in oenin plays a key role, may be the determinant for the formation and nature of the copigmentation complex.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/efeec90046234cf9bcb660b52d509a44 Zobrazit plný text záznamu View record in DOAJ