Stabilization of anthocyanin and skullcap flavone complexes – Investigations with computer simulation and experimental methods

► We determined anthocyanins of honeysuckle concentrates stabilized with skullcap flavone. ► Theoretical study of copigmentation was conducted with molecular dynamics methods. ► The sites responsible for the stabilization of anthocyanin–flavon complex were determined. ► The stacking of cyanidin–baicalin complex is formed by hydrogen bonds and water bridges. ► The conducted research confirmed stabilizing influence of skullcap flavones on anthocyanins. 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 12day 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.