Elucidation of the 3D structure of grape seed 7S globulin and its interaction with malvidin 3-glucoside: A molecular modeling approach. (15th June 2021)

• Record Type: Journal Article
• Authors: Chamizo-González, Francisco; Gordillo, Belén; Heredia, Francisco J.
• Is Part Of: Food chemistry. Volume 347(2021)
• Publication Date: 2021-06-15
• Subjects: Grape seed -- 7S globulin -- Molecular modeling -- Docking -- Anthocyanin; Food -- Analysis -- Periodicals; Food -- Composition -- Periodicals; 664
• DOI: 10.1016/j.foodchem.2021.129014
• Languages: English
• ISSNs: 0308-8146

Abstract

Highlights: The 3D structure of grape seed 7S globulin elucidated by computational design. 7S globulin secondary structure consisted of 7 α-helices and 23 β-sheet. 7S globulin model validated by energy minimization and geometry optimization. 7S globulin-Mv3glc interaction explored by Docking and MD simulation. Flavilium cation of Mv3gcl protected in a hydrophobic region of the 7S globulin. Abstract: Plant proteins are biopolymers with interesting technological applications for the food industry due to their ability to interact with phenolic compounds such as anthocyanins. The 3D structure of the 7S globulin from grape seed was elucidated for the first time using a homology model. The constructed 3D model showed that grape seed 7S globulin is rich in α-helices and β-sheets stabilized by six disulfide bridges. The interaction with the major grape anthocyanin malvidin-3-glucoside was also assessed by Docking and Molecular Dynamic simulation. Theoretical results demonstrated that 7S globulin interacts with Mv3glc through hydrogen, alkyl and π-alkyl bonds and the flavylium cation is oriented towards a hydrophobic region of the protein, being protected from hydration. Results provide valuable insights for understanding the mechanisms involved in the molecular interaction of grape anthocyanins with grape seed proteins that could be relevant to use them as potential color protecting agents in food industry applications.