title: Stabilization of anthocyanin and skullcap flavone complexes--investigations with computer simulation and experimental methods.
abstract: We examined the stabilization of anthocyanins with flavones from the practical and theoretical perspective. The influence of addition of skullcap flavones, heating to 50 °C, and 12 day storage time (in the presence and absence of light) on the stability of anthocyanins in honeysuckle concentrates was investigated experimentally. Theoretical study was conducted with molecular dynamics methods in a model system, preceded by simulated annealing and thermalization. By the methods of the computer simulation of the copigmentation process we determined the sites responsible for the stabilization of a cyanidin quinoidal base-baicalin complex. We revealed both direct and water-mediated hydrogen bondings that keep the lamellar stacking structure of these molecules in the bounded form in water medium. The stacking occurs also due to hydrophobic interactions of the rings of both molecules. The experimental part of the study confirmed the effectiveness of anthocyanins stabilization in a concentrate of honeysuckle with the use of skullcap flavones.
authors.affiliation: Division of Fruits and Vegetables Technology, Faculty of Food Sciences, Department of Food Technology, Warsaw University of Life Sciences (SGGW), Nowoursynowska 166, 02-787 Warsaw, Poland. stanislaw_kalisz@sggw.pl
authors.forename: Stanisław
authors.initials: S
authors.lastname: Kalisz
authors.forename: Jan
authors.initials: J
authors.lastname: Oszmiański
authors.forename: Jerzy
authors.initials: J
authors.lastname: Hładyszowski
authors.forename: Marta
authors.initials: M
authors.lastname: Mitek
mesh_terms: D000872:Anthocyanins / Q000737:chemistry*; D003198:Computer Simulation; D047309:Flavones / Q000737:chemistry*; D006358:Hot Temperature; D057927:Hydrophobic and Hydrophilic Interactions; D031239:Lonicera / Q000737:chemistry*; D015394:Molecular Structure; D010936:Plant Extracts / Q000737:chemistry*; D031364:Scutellaria baicalensis / Q000737:chemistry*
chemical_list: D000872:Anthocyanins; D047309:Flavones; D010936:Plant Extracts; C043562:flavone