范德瓦尔斯力
氢键
化学
疏水效应
对接(动物)
分子动力学
相互作用能
结晶学
蛋白质二级结构
结合能
猝灭(荧光)
乳清蛋白
色谱法
立体化学
计算化学
分子
荧光
有机化学
医学
量子力学
物理
护理部
核物理学
生物化学
作者
Ruijie Shi,Wei Chen,Fei Pan,Panpan Zhao,Yanting He,Rui Yu,Runxiao Fu,Munkh‐Amgalan Gantumur,Zhanmei Jiang
标识
DOI:10.1016/j.foodhyd.2021.107259
摘要
This work systematically researched the binding behavior mechanism and foaming properties of bovine α-lactalbumin (α-La) and glycyrrhizic acid (GA) or ginsenosides (GR) in bulk at pH 7.0 by using the methods of multi-spectroscopic, molecular docking and molecular dynamics (MD) simulation. The intrinsic fluorescence results showed that binding behavior mechanism of GA and GR bounded onto α-La was static quenching. Moreover, the Ka of α-La/GA (3.44 × 104) was larger than that of α-La/GR complex (9.57 × 102) at 298 K. The main driven forces of α-La/GA were hydrogen bonds, van der Waals and hydrophobic interaction forces, while only hydrophobic interaction force was involved in α-La/GR complex. Meanwhile, molecular docking result showed that the docking site of α-La/GA and α-La/GR was mainly located in sheet with S1, S2 or S3 and helix with H4 or h1. There were six hydrogen bonds in α-La/GA, whereas no hydrogen bond was present in α-La/GR. The MD results presented that the electrostatic interaction energy, the Van der Waals interaction energy and the nonpolar solvent energy were favorable for binding between α-La and GA or GR. Among them, the main contributed amino acid residues of α-La/GA complex were Thr33, Gln54, Tyr103, Trp104 and Leu110, while the main interacted residues of α-La/GR system were Trp60, Val99, Tyr103 and Trp104. Furthermore, GA and GR bonded onto α-La had insignificant impact on the secondary structure of α-La. Finally, the addition of GA and GR (1.0 mg/mL) induced a 155.57% and 111.11% increase in the foaming property of α-La. The obtained results provide some new insights to the interaction mechanism of α-La bounded with GA and GR. Additionally, it also indicates that α-La/saponin complex has the ability to apply in the protein-based foaming foods.
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