Discovering the antioxidant properties and interaction mechanisms of rosmarinic acid and kaempferol with grass carp hemoglobin: An experimental studies and molecular simulations perspective

Hui Zhu; Zeru Xu; Renyu Zheng; Jiajia Kang; Linna Gao; Shanbai Xiong; Youming Liu

doi:10.1016/j.foodchem.2024.142180

Discovering the antioxidant properties and interaction mechanisms of rosmarinic acid and kaempferol with grass carp hemoglobin: An experimental studies and molecular simulations perspective

Food Chem. 2024 Nov 28:467:142180. doi: 10.1016/j.foodchem.2024.142180. Online ahead of print.

Authors

Hui Zhu¹, Zeru Xu¹, Renyu Zheng¹, Jiajia Kang¹, Linna Gao², Shanbai Xiong¹, Youming Liu³

Affiliations

¹ College of Food Science and Technology, Huazhong Agricultural University, Wuhan, Hubei 430070, PR China; National R & D Branch Center for Conventional Freshwater Fish Processing, Wuhan, Hubei 430070, PR China.
² College of Food Science and Technology, Huazhong Agricultural University, Wuhan, Hubei 430070, PR China.
³ College of Food Science and Technology, Huazhong Agricultural University, Wuhan, Hubei 430070, PR China; National R & D Branch Center for Conventional Freshwater Fish Processing, Wuhan, Hubei 430070, PR China. Electronic address: lym@mail.hzau.edu.cn.

PMID: 39622125
DOI: 10.1016/j.foodchem.2024.142180

Abstract

The effects of rosmarinic acid (RA) and kaempferol (KMP) on the pro-oxidant capacity of grass carp hemoglobin (Hb) and their interaction mechanisms were explored. Results revealed that in the 0.05-0.2 mg/mL range, RA exhibited superior inhibition of free iron release from Hb. Moreover, the fluorescence mechanism of Hb by RA/KMP was static quenching, and thermodynamic parameters inferred that Hb and RA/KMP spontaneously formed relatively stable complexes facilitated by hydrogen bonding and van der Waals forces. The structural analysis indicated that the interaction of RA/KMP changed the secondary structure of Hb. Besides, molecular docking illustrated that the lowest binding affinity of Hb-RA (-8.799 kcal/mol) > Hb-KMP (-8.626 kcal/mol) exhibited a stronger interaction between Hb and RA. Molecular dynamic simulations further demonstrated that adding RA was more favorable for complex formation. Overall, the interaction between Hb and polyphenols provided valuable insights for selecting antioxidants in freshwater fish preservation.

Keywords: Antioxidant activity; Grass carp hemoglobin; Interaction mechanism; Kaempferol; Molecular dynamic simulations; Rosmarinic acid.