基于LC-MS/MS和网络药理学探究火龙果根抗氧化作用机制

doi:10.3969/j.issn.2097-2806.2025.11.007

摘要/Abstract

摘要： 探究火龙果（Hylocereus undatus）根成分及其抗氧化潜在作用机制。基于液相色谱串联质谱法（LC-MS/MS）对火龙果根进行成分鉴定，采用TCMSP数据库分析火龙果根的活性成分；基于体外功效评价试验对火龙果根醇提物潜在功效进行初筛；基于Swiss Target prediction筛选火龙果根活性成分潜在功效作用靶点；采用Cytoscape、String筛选构建蛋白互作（PPI）网络；利用Metascape数据库和Cytoscape 3.9.1软件进行GO、KEGG富集分析，构建火龙果根活性成分-潜在功效靶点-症状图，并结合Auto Dock软件进行分子对接。结果鉴定得到火龙果根中1 041种物质，发现火龙果根中与抗氧化功效有关的物质占比丰富，达到25.84%；火龙果根醇提物DPPH·、ABTS·⁺和OH·清除效率与0.1%的Vc相当；采用Cytoscape分析发现火龙果根中的高良姜素、山柰酚、槲皮素等18种活性成分可参与抗氧化过程；参与作用于抗氧化过程的潜在核心靶点为30个；KEGG共富集到4条抗氧化相关通路，涉及ErbB信号通路、PI3K-Akt信号通路、TNF信号通路、Foxo信号通路等；采用分子对接发现火龙果根18种活性成分与EGFR、ATK1具有较好结合活性，部分活性成分与TNF具有较好活性。

关键词: 火龙果根, 抗氧化, LC-MS/MS, 网络药理学

Abstract:

The study aims to explore the root components of Hylocereus undatus and its potential antioxidant mechanism. Based on liquid chromatography-tandem mass spectrometry （LC-MS/MS）, the components of Hylocereus undatus root were identified, and the active components of Hylocereus undatus root were analyzed by TCMSP database. Based on the in vitro efficacy evaluation test, the potential efficacy of the ethanol extract of Hylocereus undatus root was preliminarily screened. Based on Swiss Target prediction, the potential efficacy targets of active ingredients in Hylocereus undatus root were screened. The protein-protein interaction （PPI）network was constructed by Cytoscape and String screening. Metascape database and Cytoscape 3.9.1 software were used for GO and KEGG enrichment analysis, and the active ingredient-potential efficacy target-symptom map of Hylocereus undatus root was constructed. The molecular docking was carried out with Auto Dock software. The results show that 1 041 substances in the root of Hylocereus undatus are identified, and it is found that the substances related to antioxidant efficacy in the root of Hylocereus undatus are abundant, reaching 25.84%. The DPPH·, ABTS·⁺ and OH· scavenging efficiency of the ethanol extract of pitaya root is equivalent to that of 0.1% Vc. Cytoscape analysis shows that 18 active components such as galangin, kaempferol and quercetin in Hylocereus undatus roots can participate in the antioxidant process. There are 30 potential core targets involved in the antioxidant process. KEGG is enriched into 4 antioxidant-related pathways, involving ErbB signaling pathway, PI3K-Akt signaling pathway, TNF signaling pathway, and Foxo signaling pathway. Molecular docking shows that 18 active components of Hylocereus undatus root have good binding activity with EGFR and ATK1, and some active components have good activity with TNF.

Key words: Hylocereus undatus root, antioxidation, LC-MS/MS, network pharmacology

中图分类号:

TQ658

李莎, 祖姆热提·艾孜则, 庞嘉琪, 董坤. 基于LC-MS/MS和网络药理学探究火龙果根抗氧化作用机制[J]. 日用化学工业（中英文）, 2025, 55(11): 1419-1427.

Sha Li, Zumrat Aziz, Jiaqi Pang, Kun Dong. To explore the antioxidant mechanism of Hylocereus undatus root based on LC-MS/MS and network pharmacology[J]. China Surfactant Detergent & Cosmetics, 2025, 55(11): 1419-1427.

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MOLID	化合物	分子式	OB/%	DL
MOL001002	鞣花酸（Ellagic acid）	C₁₄H₆O₈	43.06	0.43
MOL000940	双去甲氧基姜黄素（Bisdemethoxycurcumin）	C₁₉H₁₆O₄	77.38	0.26
MOL009278	西伯利亚落叶松黄酮（Laricitrin）	C₁₆H₁₂O₈	35.38	0.34
MOL004425	淫羊藿甙（Icariin）	C₃₃H₄₀O₁₅	41.58	0.61
MOL000239	熊竹素（Kumatakenin）	C₁₇H₁₄O₆	50.83	0.29
MOL012432	杜鹃素（Farrerol）	C₁₇H₁₆O₅	42.65	0.26
MOL006821	表没食子儿茶素没食子酸酯（Epigallocatechin gallate）	C₂₂H₁₈O₁₁	55.09	0.77
MOL011604	紫丁香苷（Syringetin）	C₁₇H₁₄O₈	36.82	0.37
MOL002563	高良姜素（Galangin）	C₁₅H₁₀O₅	45.55	0.21
MOL013276	枸橘苷（Poncirin）	C₂₈H₃₄O₁₄	36.55	0.74
MOL005980	新橙皮苷（Neohesperidin）	C₂₈H₃₄O₁₅	57.44	0.27
MOL009160	龙血素A（Loureirin A）	C₁₇H₁₈O₄	40.43	0.19
MOL000354	异鼠李素（Isorhamnetin）	C₁₆H₁₂O₇	49.60	0.31
MOL000006	木犀草素（Luteolin）	C₁₅H₁₀O₆	36.16	0.25
MOL002844	松属素（Pinocembrin）	C₁₅H₁₂O₄	64.72	0.18
MOL002565	美迪紫檀素（Medicarpin）	C₁₆H₁₄O₄	49.22	0.34
MOL000422	山柰酚（Kaempferol）	C₁₅H₁₀O₆	41.88	0.24
MOL008400	黄豆黄素（Glycitein）	C₁₆H₁₂O₅	50.48	0.24
MOL000492	儿茶素（Catechin）	C₁₅H₁₄O₆	54.83	0.24
MOL000098	槲皮素（Quercetin）	C₁₅H₁₀O₇	46.43	0.28
MOL012755	桑根酮H（Sanggenone H）	C₂₀H₁₈O₆	37.50	0.53
MOL001803	甜橙黄酮（Sinensetin）	C₂₀H₂₀O₇	50.56	0.45
MOL012976	拟雌内酯（Coumestrol）	C₁₅H₈O₅	32.49	0.34
MOL010586	芒柄花素（Formononetin）	C₁₆H₁₂O₄	66.39	0.21
MOL000258	去氢二异丁香酚（Dehydrodiisoeugenol）	C₂₀H₂₂O₄	56.84	0.29
MOL003404	蟛蜞菊内酯（Wedelolactone）	C₁₆H₁₀O₇	49.60	0.48
MOL004792	紫花前胡苷（Nodakenin）	C₂₀H₂₄O₉	57.12	0.69

物质	分子对接结合能/（kcal/mol）
物质	AKT1	TNF	EGFR
鞣花酸	-6.82	-4.56	-7.14
双去甲氧基姜黄素	-5.69	-4.00	-7.03
西伯利亚落叶松黄酮	-5.77	-4.93	-7.74
熊竹素	-5.90	-4.34	-6.46
杜鹃素	-6.53	-5.15	-7.56
紫丁香苷	-5.96	-5.00	-5.62
高良姜素	-6.03	-4.52	-6.85
龙血素A	-5.80	-3.83	-6.30
木犀草素	-5.70	-4.24	-8.22
松属素	-5.94	-5.13	-7.49
美迪紫檀素	-6.52	-4.86	-6.76
山柰酚	-6.60	-4.13	-6.57
黄豆黄素	-5.93	-4.70	-7.25
槲皮素	-6.64	-3.46	-7.28
桑根酮H	-6.78	-5.07	-8.47
甜橙黄酮	-5.49	-4.48	-5.68
芒柄花素	-6.46	-5.69	-6.72
去氢二异丁香酚	-5.82	-5.51	-7.25