Comparison of the Pickering emulsifying capacities of myricetin and myricetrin: Experimental and molecular simulation studies

Flavonoids can act as emulsifiers, stabilizing Pickering emulsions. However, the relationship between their structure and emulsifying performance remains unclear. In this study, the Pickering emulsifying capacities of myricetrin and myricetin were systematically compared. Molecular dynamics simulations were used to elucidate their interfacial behaviors. The results showed that myricetrin effectively stabilized Pickering emulsions and significantly reduced oil–water interfacial tension (28.40 ± 0.269 mN/m to 21.55 ± 0.95 mN/m), with a tendency to form Pickering emulsion gels at high oil phase volume fraction. Conversely, myricetin exhibited poor emulsifying properties. Moreover, simulation results showed that myricetrin was more dominant at the interface than myricetin, thereby improving interfacial thickness and reducing interfacial tension and formation energy. The radial distribution function revealed the distinct molecular orientations and aggregation of myricetrin and myricetin at the interface, highlighting their differing emulsifying capabilities. This study enriches the Pickering emulsion theory and provides insight into the development of polyphenol-based Pickering emulsions.