Interaction mechanism and binding mode between different polyphenols and gellan gum

To investigate the impact of different polyphenols on the gel properties of gellan gum (GG) and the interaction mechanism, experiments and virtual molecular simulations were conducted based on nine representative polyphenols. Rheological analysis revealed that all the GG/polyphenol composite hydrogels were pseudoplastic fluids with a low viscosity. The storage modulus (G′) of hydrogel containing only GG was 28.3 Pa at 0.1 Hz. The addition of gallic acid (GA), puerarin (PUE) or cyanidin cation (CC) significantly increased the G′ of the hydrogel by 4.9-fold, 3.3-fold, and 2.6-fold, respectively. The introduction of GA reduced the water holding capacity (WHC) of the hydrogel to 62.0 %, while the other eight polyphenols increased the WHC to nearly 100 %. Regular, intact and dense honeycomb mesh structures were observed in the GG/GA, GG/PUE, GG/CC and GG/catechin microstructures. The molecular docking results indicated that, among the nine polyphenols, PUE had the strongest affinity for GG with an interaction energy of −18.64 kcal/mol. According to the results of molecular dynamics simulation, the total energy of the composite system interacting with water corresponded well with the G′ of the composite hydrogels. The GG/GA system with the highest G′ had the lowest total energy of −15655.82 kJ/mol. Hydrogen bonds were the main driving force for improving the strength and maintaining the structural stability of the composite hydrogels. Therefore, this study confirmed the various effects of nine polyphenols on GG hydrogels and provided a novel basis for investigating the synthesis and gelation mechanism of polysaccharide-polyphenol composite hydrogels.