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Interaction mechanism of flavonoids and Tartary buckwheat bran protein: A fluorescence spectroscopic and 3D-QSAR study
Yu, Yuandong1; Liang, Guizhao1,4; Wang, Huabin2,3
2022-10-01
摘要Tartary buckwheat bran protein (TBBP) is a valuable by-product of Tartary buckwheat processing. Current studies have indicated that TBBP is a desirable carrier and protector of flavonoids. However, the quantitative structure-affinity relationship of flavonoids with TBBP still remains to be elucidated. Here, by using the fluo-rescence spectroscopy method to measure the binding constants of 16 flavonoids with TBBP, we employ a combination of the atom-based three dimensional-quantitative structure-affinity relationships (3D-QSAR) and quantum-chemical calculation to explore the underlying binding mechanisms. We show that flavonoids can cause the intrinsic fluorescence quenching and form non-covalent complexes with TBBP driven by hydrogen bonding and van der Waal forces. The atom-based 3D-QSAR model reveals that the rutoside group at the C-7 position of flavones is favorable to enhance the binding constants of flavonoids with TBBP. Quantum-chemical calculations consistently disclose that the rutoside group can intensify interaction forces of flavonoids, thereby strengthening the binding. This work provides theoretical evidence that TBBP has the potential application to be raw materials for develop functional food, and be the delivery carriers of flavonoids.
关键词Tartary buckwheat bran protein Flavonoids Fluorescence spectroscopy Quantitative structure -affinity relationship Quantum chemical calculation
DOI10.1016/j.foodres.2022.111669
发表期刊FOOD RESEARCH INTERNATIONAL
ISSN0963-9969
卷号160页码:8
通讯作者Liang, Guizhao(gzliang@cqu.edu.cn)
收录类别SCI
WOS记录号WOS:000835495400006
语种英语