A comparative analysis of non-covalent interactions between structurally distinct polyphenols and superoxide dismutase under high pressure.

Structural and functional changes in SOD-polyphenol complexes resulting from polyphenol structural variations under high pressure remain unclear. In this study, we employed multispectral analyses and molecular dynamics simulations to investigate changes in non-covalent bonds and functional properties of SOD complexes with four polyphenols under various pressures. SOD-catechin exhibited the lowest binding energy (-7.52 kcal/mol) and demonstrated notable pressure sensitivity, particularly at 300 MPa where hydrogen bonds and hydrophobic interactions increased the most, whereas SOD-myricetin showed the opposite trend. At 300 MPa, the SOD-catechin complex demonstrated the highest thermal stability (68.4 °C). However, the SOD-myricetin complex exhibited the highest antioxidant capacity at 500 MPa (11.23 mM Trolox/100 mL). Variations in the number of phenolic hydroxyl groups on the B-ring and the C-ring structure among the polyphenols contributed to these divergent responses, thereby altering the complexes' functionality. These findings provide new insights into the potential of high pressure in functional food processing.