基于核磁共振和分子对接探讨GAS和4-HBA对天麻FABP4抑制作用的分子机制

IF 2.3 3区 化学 Q3 CHEMISTRY, ANALYTICAL Journal of Analytical Methods in Chemistry Pub Date : 2024-05-08 DOI:10.1155/2024/6599029
Yuyu Yang, Shihan Liu, Wenfang Jin, Zengyi Qu, Baolei Fan
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引用次数: 0

摘要

为了从中药天麻中分离天麻素(GAS)、4-羟基苯甲醇(4-HBA)和酚类化合物,探索与巨噬细胞炎症密切相关的脂肪酸结合蛋白4(FABP4/aP2)的结合模式,研究其抗炎靶点。采用AB-8大孔树脂和硅胶柱色谱法,经CHCl3-MeOH梯度洗脱,从天麻中分离出天麻素、4-羟基苄醇等8种结构相似的酚类单体,并用高效液相色谱法鉴定了它们的结构。通过高效液相色谱和核磁共振(NMR)鉴定了它们的结构。将 FABP4 蛋白添加到 GAS 和 4-HBA 中,进行核磁共振实验观察配体结合情况。最后,根据 STD-NMR 的光谱信息和分子对接技术,研究了配体与蛋白质之间的相互作用。荧光竞争实验证实,GAS和4-HBA都在FABP4的结合腔中。此外,3-苯氧基-2-苯基苯甲酸(3-phenoxy-2-phenylbenzoic acid,PPA)可能是 FABP4 的抑制剂,能减轻巨噬细胞相关炎症和内质网应激。这项工作为天麻的抗炎机制提供了新的依据,为研究和开发FABP4抑制剂药物铺平了道路。
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The Molecular Mechanism of FABP4 Inhibition Effects of GAS and 4-HBA in Gastrodia elata Blume Was Discussed Based on NMR and Molecular Docking
To isolate gastrodin (GAS), 4-hydroxybenzyl alcohol (4-HBA), and phenolic compounds from Chinese medicine Gastrodia elata Blume, and to explore the binding mode of fatty acid binding protein 4 (FABP4/aP2) that is closely related to macrophage inflammation, we study their anti-inflammatory targets. After the ultrasonic extraction of the main active components with 70% ethanol, three resins and three eluents were selected, and eight phenolic monomers with similar structures, such as gastrodin and 4-hydroxybenzyl alcohol, were isolated from Gastrodia elata by AB-8 macroporous resin and silica gel column chromatography and eluted with the CHCl3-MeOH gradient. Their structures were identified by HPLC and nuclear magnetic resonance (NMR). The FABP4 protein was added to GAS and 4-HBA, and the NMR experiment was performed to observe ligand binding. Finally, according to the spectral information of STD-NMR and molecular docking technology, the interaction between ligands and protein was studied. The fluorescence competition experiment confirmed that both GAS and 4-HBA were in the binding cavity of FABP4. Moreover, 3-phenoxy-2-phenylbenzoic acid (PPA) is a possible inhibitor of FABP4, reducing macrophage-related inflammation and endoplasmic reticulum stress. This work provides a new basis for the anti-inflammatory mechanism of Gastrodia elata, paving the way for the research and development of FABP4 inhibitor drugs.
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来源期刊
Journal of Analytical Methods in Chemistry
Journal of Analytical Methods in Chemistry CHEMISTRY, ANALYTICAL-ENGINEERING, CIVIL
CiteScore
4.80
自引率
3.80%
发文量
79
审稿时长
6-12 weeks
期刊介绍: Journal of Analytical Methods in Chemistry publishes papers reporting methods and instrumentation for chemical analysis, and their application to real-world problems. Articles may be either practical or theoretical. Subject areas include (but are by no means limited to): Separation Spectroscopy Mass spectrometry Chromatography Analytical Sample Preparation Electrochemical analysis Hyphenated techniques Data processing As well as original research, Journal of Analytical Methods in Chemistry also publishes focused review articles that examine the state of the art, identify emerging trends, and suggest future directions for developing fields.
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