Exploration of interaction mechanisms and functional properties of coffee flavonoids and β-casein via multispectroscopy and molecular dynamics simulation
文献类型： 外文期刊
作者： Zhang, Jiyue 1 ; Zhai, Xiaoyu 1 ; Yu, Xinxin 1 ; Qiu, Minghua 3 ; Hu, Rongsuo 1 ; Dong, Wenjiang 1 ;
作者机构： 1.Chinese Acad Trop Agr Sci, Spice & Beverage Res Inst, Natl Ctr Important Trop Crops Engn & Technol Res, Key Lab Proc Suitabil & Qual Control Special Trop, Hainan 571533, Peoples R China
2.Chinese Acad Trop Agr Sci, Sanya Res Inst, Sanya 572024, Hainan, Peoples R China
3.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Chi, Kunming 650201, Yunnan, Peoples R China
4.Huazhong Agr Univ, Coll Food Sci & Technol, Wuhan 430070, Hubei, Peoples R China
5.Expert Grassroots Res Stn Yunnan Prov, Puer 665000, Yunnan, Peoples R China
关键词： Coffee flavonoids; beta-Casein; Interaction mechanism; Multispectroscopy; Molecular docking
期刊名称：FOOD HYDROCOLLOIDS （ 影响因子：12.4； 五年影响因子：13.3 ）
ISSN： 0268-005X
年卷期： 2025 年 166 卷
页码：
收录情况： SCI
摘要： Milk coffee, a commonly consumed beverage, is prepared by mixing milk and coffee, which results in various interactions among their components. This study was aimed at investigating the interaction mechanisms of four coffee flavonoids (namely apigenin [AG], luteolin [LUT], quercetin [QC], and epigallocatechin gallate [EGCG]) and milk-derived (3-casein ((3-CN). Notably, LUT and QC bound to (3-CN mostly via hydrogen bonds and van der Waals forces, whereas AG and EGCG primarily bound to (3-CN via hydrophobic interactions. The trend of energy transfer efficiencies of the (3-CN-flavonoid complex was as follows: (3-CN-QC (50.20 %) > (3-CN-LUT (43.68 %) > (3-CN-EGCG (40.82 %) > (3-CN-AG (35.34 %). Additionally, the dynamic behavior of the (3-CN-flavonoid interaction and structural alterations in the protein were validated by molecular dynamics (MD) simulations. Multispectroscopy results revealed flavonoid-mediated alterations in the secondary structure of (3-CN, including increased amounts of random coil structure and a decrease in the proportion of a-helix, which resulted in a more open and loose protein structure. The noncovalent interactions between flavonoids and (3-CN lead to decreased protein surface hydrophobicity, increased solubility, improved emulsifying activity, albeit with decreased emulsifying stability, and improved foaming ability and foam stability. Furthermore, the complex exhibited a superior antioxidant activity to that of either protein or flavonoid alone, suggesting the synergistic action of the compounds on the antioxidant activity. Altogether, our results of this study offer a theoretical foundation for comprehending the interaction mechanisms among coffee polyphenols and milk proteins for the creation of a functional beverage such as milk coffee.
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