Discovery of vitexin as a novel α-glucosidase inhibitors in mulberry (Morus alba L.) by untargeted metabolomics combined with molecular docking: A comprehensive study from mechanism to synergy effects

IF 4 Q2 FOOD SCIENCE & TECHNOLOGY

eFood Pub Date : 2024-04-11 DOI:10.1002/efd2.144

Zichun Wang, Lu Zhang, Meng Wang, Zhenjiang Ding, Difeng Ren, Shenglin Duan

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Abstract

Mulberry (Morus alba L.) leaf can effectively inhibit the digestion of starchy foods, and α-glucosidase (AG) is its main target. This study employed an untargeted metabolomics approach combined with molecular docking to identify AG inhibitors. Subsequently, inhibition kinetics, fluorescence spectroscopy, and interaction force analysis were utilized to investigate the inhibitory mechanism. Results indicated that vitexin exhibited significant reversible inhibition of AG through competitive inhibition, with an IC₅₀ value of 105.50 ± 1.30 μg/mL. Molecular docking revealed hydrogen bonding as the main interaction force between vitexin and AG, and quenching mechanism analysis showed that they underwent static quenching driven by entropy. The results of the combined experiment showed that 1-deoxynojirimycin (DNJ), a known bioactive component in mulberry, has a synergistic effect of inhibiting AG activity with vitexin. This study elucidates the potential mechanism of vitexin in inhibiting AG activity and provides theoretical evidence for utilizing vitexin-DNJ complexes as functional components of AG inhibitors.

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通过非靶向代谢组学结合分子对接发现桑树（Morus alba L.）中作为新型α-葡萄糖苷酶抑制剂的牡荆素：从机制到协同效应的综合研究

桑叶能有效抑制淀粉类食物的消化，而α-葡萄糖苷酶（AG）是其主要靶标。本研究采用非靶向代谢组学方法，结合分子对接技术，确定了 AG 抑制剂。随后，利用抑制动力学、荧光光谱和相互作用力分析等方法研究了其抑制机制。结果表明，荆芥苷通过竞争性抑制作用对AG具有显著的可逆抑制作用，IC50值为105.50 ± 1.30 μg/mL。分子对接显示氢键是荆芥苷与AG的主要作用力，淬灭机理分析表明二者在熵的驱动下发生静态淬灭。联合实验结果表明，桑椹中已知的生物活性成分 1-脱氧野尻霉素（DNJ）与荆芥苷具有协同抑制 AG 活性的作用。该研究阐明了荆芥苷抑制 AG 活性的潜在机制，为利用荆芥苷-DNJ 复合物作为 AG 抑制剂的功能成分提供了理论依据。

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来源期刊

eFood food research-

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6.00

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0.00%

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期刊介绍： eFood is the official journal of the International Association of Dietetic Nutrition and Safety (IADNS) which eFood aims to cover all aspects of food science and technology. The journal’s mission is to advance and disseminate knowledge of food science, and to promote and foster research into the chemistry, nutrition and safety of food worldwide, by supporting open dissemination and lively discourse about a wide range of the most important topics in global food and health. The Editors welcome original research articles, comprehensive reviews, mini review, highlights, news, short reports, perspectives and correspondences on both experimental work and policy management in relation to food chemistry, nutrition, food health and safety, etc. Research areas covered in the journal include, but are not limited to, the following: ● Food chemistry ● Nutrition ● Food safety ● Food and health ● Food technology and sustainability ● Food processing ● Sensory and consumer science ● Food microbiology ● Food toxicology ● Food packaging ● Food security ● Healthy foods ● Super foods ● Food science (general)