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A comparative analysis of non-covalent interactions between structurally distinct polyphenols and superoxide
Yang Zhao1, Yichen Hu2, Yongtao Wang3
1College of Food Science and Nutritional Engineering, China Agricultural University, National Engineering Research Center for Fruit & Vegetable Processing, Key Laboratory of Fruit & Vegetable Processing, Ministry of Agriculture and Rural Affairs, Beijing Key laboratory for Food Non-thermal Processing, Beijing 100083, China; Sichuan Advanced Agricultural and Industrial Institute, China Agricultural University, Chengdu 611400, China.
Abstract:
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.
