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

Abstract

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

CLC Number:

TQ658

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.

Figures/Tables 12

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References 26

[1]	马蔚红. 火龙果苗木繁育技术[J]. 农民科技培训, 2004 (5) : 29-30.
[2]	Ibrahim S R M, Mohamed G A, Khedr A I M, et al. Genus hylocereus: beneficial phytochemicals, nutritional importance, and biological relevance—A review[J]. Journal of Food Biochemistry, 2018, 42 (2) : e12491.
[3]	Zhu B J, Nai G Y, Pan T X, et al. To explore the active constituents of Sedum aizoon L in the treatment of coronary heart disease based on network pharmacology and molecular docking methodology[J]. Annals of Translational Medicine, 2022, 10 (24) : 1327.
[4]	田钰嘉. 计算机辅助环氧合酶代谢途径中关键酶抑制剂的活性预测研究[D]. 北京: 北京化工大学, 2024.
[5]	Liu T, Li X, Cui Y, et al. Bioinformatics analysis identifies potential ferroptosis key genes in the pathogenesis of intracerebral hemorrhage[J]. Frontiers in Neuroscience, 2021, 15: 661663. doi: 10.3389/fnins.2021.661663
[6]	潘妍, 范丽莉, 孙海霞, 等. 独活属植物香豆素类化合物及其生物活性研究进展[J]. 中国农学通报, 2023, 39 (29) : 14-23. doi: 10.11924/j.issn.1000-6850.casb2023-0299
[7]	Jang W Y, Kim M Y, Cho J Y. Antioxidant, anti-inflammatory, anti-menopausal, and anti-cancer effects of lignans and their metabolites[J]. International Journal of Molecular Sciences, 2022, 23 (24) : 15482.
[8]	张建红, 刘琬菁, 罗红梅. 药用植物萜类化合物活性研究进展[J]. 世界科学技术-中医药现代化, 2018, 20 (3) : 419-430.
[9]	赵一璐, 邢朝云, 陈晶磊, 等. 植物蜕皮激素药理活性研究进展[J]. 抗感染药学, 2010, 7 (3) : 147-152.
[10]	董坤, 刘亚烈, 何聪芬, 等. 一种火龙果根提取物的制备方法: CN202311770492[P]. 2024-04-30.
[11]	张旭光, 尹航, 陈峰, 等. 高良姜素药理活性的研究进展[J]. 中国现代中药, 2016, 18 (11) : 1532-1536.
[12]	吕畅, 王红芳, 阎雪莹. 木犀草素抗氧化作用研究进展[J]. 黑龙江医药, 2015, 28 (5) : 1019-1022.
[13]	张雅雯, 邵东燕, 师俊玲, 等. 山奈酚生物功能研究进展[J]. 生命科学, 2017, 29 (4) : 400-405.
[14]	Xu D, Hu M J, Wang Y Q, et al. Antioxidant activities of quercetin and its complexes for medicinal application[J]. Molecules, 2019, 24 (6) : 1123.
[15]	Han J L, Jantan I, Yusoff S D, et al. Sinensetin: an insight on its pharmacological activities, mechanisms of action and toxicity[J]. Frontiers in Pharmacology, 2021, 11: 553404. doi: 10.3389/fphar.2020.553404
[16]	Li H, Jiang R, Lou L, et al. Formononetin improves the survival of random skin flaps through PI3K/Akt-mediated Nrf2 antioxidant defense system[J]. Frontiers in Pharmacology, 2022, 13: 901498. doi: 10.3389/fphar.2022.901498
[17]	Priyadarsini K I, Khopde S M, Kumar S S, et al. Free radical studies of ellagic acid, a natural phenolic antioxidant[J]. Journal of Agricultural and Food Chemistry, 2002, 50 (7) : 2200-2206. pmid: 11902978
[18]	Cui B, Zhang S, Wang Y, et al. Farrerol attenuates β-amyloid-induced oxidative stress and inflammation through Nrf2/Keap1 pathway in a microglia cell line[J]. Biomedicine & Pharmacotherapy, 2019, 109: 112-119. doi: 10.1016/j.biopha.2018.10.053
[19]	张铭杰, 刘晶, 聂慧娟, 等. 黄芪熊竹素通过NOX4/ROS/NF-κB通路抑制血管紧张素Ⅱ诱导的血管平滑肌细胞增殖[J]. 中国药师, 2022, 25 (10) : 1697-1702.
[20]	Roskoski Jr R. The ErbB/HER family of protein-tyrosine kinases and cancer[J]. Pharmacological Research, 2014, 79: 34-74. doi: 10.1016/j.phrs.2013.11.002 pmid: 24269963
[21]	王宁, 马慧萍, 漆欣筑, 等. Nrf2-ARE信号通路在机体氧化应激损伤防护中的研究进展[J]. 解放军医药杂志, 2015, 27 (12) : 21-27.
[22]	陈晨, 殷园园, 武夏芳, 等. 活性氧通过MAPKs和PI3K/AKT通路激活Nrf2研究进展[J]. 中国公共卫生, 2016, 32 (6) : 870-873.
[23]	刘克娜, 王钦, 孔彩华, 等. FoxO1参与氧化应激的信号通路研究进展[J]. 现代预防医学, 2020, 47 (19) : 3572-3574, 3588.
[24]	Hussain T, Tan B, Yin Y, et al. Oxidative stress and inflammation: what polyphenols can do for us?[J]. Oxidative Medicine and Cellular Longevity, 2016 (1) : 7432797.
[25]	Wei H, Zhou L, Zhao X, et al. Network‐based pharmacological study on the mechanism of action of buxue liqi huatan decoction in the treatment of lung cancer[J]. Computational Intelligence and Neuroscience, 2022 (1) : 3418687.
[26]	王鹏, 梁琪, 赵保堂, 等. 结合分子对接技术研究牦牛乳苦味肽RK7和KQ7的HMG-CoA还原酶抑制活性[J]. 食品与发酵工业, 2025, 51 (11) : 208-215. doi: 10.13995/j.cnki.11-1802/ts.040007

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

To explore the antioxidant mechanism of Hylocereus undatus root based on LC-MS/MS and network pharmacology

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序号	靶点名称	Degree	序号	靶点名称	Degree
1	AKT1	79	16	MAPK1	40
2	TNF	72	17	AR	39
3	EGFR	69	18	NFE2L2	39
4	CASP3	65	19	EP300	39
5	ESR1	61	20	ABL1	37
6	SRC	59	21	CDK2	37
7	PPARG	57	22	MMP2	36
8	PTGS2	56	23	CDK1	35
9	GSK3B	56	24	IGF1R	35
10	MTOR	52	25	CDK4	35
11	CCND1	52	26	APP	33
12	MMP9	50	27	PIK3CA	33
13	PARP1	46	28	CCNB1	32
14	ERBB2	46	29	TERT	32
15	BCL2L1	40	30	XIAP	30

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