Molecular Docking for the Functional Properties Evaluation of Plant Stabilizing Particles in the Emulsion Food Systems

Abstract

Good nutrition determines Human health; however, the current state of this issue requires a new approach focused on the maximum useful nutrient extraction from natural raw materials. To justify the nutraceutical composition use in food systems, a man has to evaluate the possibility of preserving their bioactivity in the final product. The convergent approach application enables to combine the achievements of various scientific fields. When developing emulsion food systems, a man supposes to use plant stabilizing particles. In the thesis framework the researchers scrutinized macromolecular compounds of a carbohydrate nature. Fucoidan, alginates, and resistant starch have proven bioactive properties and can act as functional and technological food ingredients. Modern molecular modeling methods enable to evaluate and predict the components docking within the food matrix comprehensively. Strict adherence to the conduction methodology of molecular docking with a high degree of reliability ensures the result. The study deals with the issue of the affinity and selectivity of antitumor and immunomodulatory receptors with polysaccharides isolated from plant materials. A man determined that fucoidan had a direct impact on cancer cells by stopping the cell cycle and inducing apoptosis. Docking studies revealed a strong binding affinity for Lactobacillus towards amylose (–9.2 kcal/mol), then alginate (–6.3 kcal/mol), and fucoidan (–6.2 kcal/mol). Thus, the suggested method is very promising for determining the possible nutrient bioactivity preservation in the case of its use as a bifunctional component in emulsion food systems.