Deciphering the binding behavior and interaction mechanism of apigenin and α-glucosidase based on multi-spectroscopic and molecular simulation studies

化学 氢键 芹菜素 疏水效应 蛋白质-蛋白质相互作用 猝灭(荧光) 分子动力学 结合位点 活动站点 立体化学 计算化学 荧光 分子 生物化学 有机化学 物理 量子力学 抗氧化剂 类黄酮
作者
Fuqiang Liang,Keyu Meng,Xinran Pu,Yubo Cao,Yumeng Shi,Jiayi Shi
出处
期刊:International Journal of Biological Macromolecules [Elsevier BV]
卷期号:264: 130535-130535 被引量:9
标识
DOI:10.1016/j.ijbiomac.2024.130535
摘要

This study investigated the molecular mechanism underlying the binding interaction between apigenin (API) and α-glucosidase (α-glu) by a combination of experimental techniques and computational simulation strategies. The spontaneously formation of stable API-α-glu complex was mainly driven by hydrogen bonds and hydrophobic forces, leading to a static fluorescence quenching of α-glu. The binding of API induced secondary structure and conformation changes of α-glu, decreasing the surface hydrophobicity of protein. Computational simulation results demonstrated that API could bind into the active cavity of α-glu via its interaction with active residues at the binding site. The important roles of key residues responsible for the binding stability and affinity between API and α-glu were further revealed by MM/PBSA results. In addition, it can be found that the entrance of active site tended to close after API binding as a result of its interaction with gate keeping residues. Furthermore, the structural basis for the binding interaction behavior of API was revealed and visualized by weak interaction analysis. The findings of our study revealed atomic-level mechanism of the interaction between API, which might shed light on the development of better inhibitors.
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