基于网络药理学探讨玫瑰花抗抑郁物质基础及作用机制

doi:10.3976/j.issn.1002-4026.2022.04.006

摘要/Abstract

摘要：

利用网络药理学和分子对接方法探究玫瑰花抗抑郁的物质基础及作用机制。通过中国知网收集抗抑郁单体和玫瑰花的化学成分,借助PubChem、SwissTargetPrediction数据库预测玫瑰花的抗抑郁活性成分及作用靶点,通过DAVID数据库进行通路富集分析,运用Discovery Studio 2017软件对关键成分和靶点进行分子对接。收集抗抑郁单体117个,玫瑰花成分127个,筛选出玫瑰花与抗抑郁相关的核心成分17个,分子对接显示玫瑰花所含芹菜素、槲皮素、山柰酚、异丁香酚、异槲皮苷、矢车菊素-3-O-葡萄糖苷6个活性成分,可较好地与AKT1、PTGS2、ESR1 3个抑郁相关靶点结合。结果表明玫瑰花抗抑郁的物质基础为芹菜素、槲皮素、山柰酚等黄酮类化合物,主要通过影响HIF-1信号通路、神经活性配体-受体相互作用信号通路、催乳激素信号通路、多巴胺能神经突触信号通路发挥抗抑郁作用。该研究为抗抑郁新药研发提供了理论依据及新的研究思路。

关键词: 玫瑰花, 抑郁症, 网络药理学, 分子对接

Abstract:

To explore the active ingredients and mechanism of Rosae Rugosae Flos for antidepressant activity by network pharmacology and the molecular docking method. This study collected the antidepressant monomers and chemical components of Rosae Rugosae Flos by searching the China National Knowledge Infrastructure database, predicted the antidepressant active ingredients and targets with the aid of the PubChem and SwissTargetPrediction databases, performed pathway enrichment analysis through the Database for Annotation, Visualization and Integrated Discovery, and used Discovery Studio 2017 software to perform molecular docking. A total of 117 antidepressant monomers and 127 Rosae Rugosae Flos ingredients were collected. Furthremore, 17 antidepressant-related core components were screened out from Rosae Rugosae Flos. The molecular docking showed that Rosae Rugosae Flos contains six active ingredients, which are apigenin, quercetin, kaempferol, isoeugenol, isoquercitrin, and cyanidin 3-O-glucoside that can bind to the three depression-related targets AKT1, PTGS2, and ESR1. The results indicated that the antidepressant material basis of Rosae Rugosae Flos is flavonoids, such as apigenin, quercetin, kaempferol, and so on, which mainly affect the neuroactive ligand -receptor interaction and the HIF-1, prolactin, and dopaminergic synaptic signaling pathways, which play an antidepressant role. The research will be expected to offer new ideas for the next steps in studying Rosae Rugosae Flos for any evidence of new antidepressant drug discoveries.

Key words: Rosae Rugosae Flos, depression, network pharmacology, molecular docking

中图分类号:

R285.5

梁梦梦, 邵欣欣, 陈聪, 张松, 张广忠, 李佳. 基于网络药理学探讨玫瑰花抗抑郁物质基础及作用机制[J]. 山东科学, 2022, 35(4): 38-48.

LIANG Meng-meng, SHAO Xin-xin, CHEN Cong, ZHANG Song, ZHANG Guang-zhong, LI Jia. The basis and mechanism of Rosae Rugosae Flos antidepressants based on network pharmacology[J]. Shandong Science, 2022, 35(4): 38-48.

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分类代码	化合物分类	成分名称
		矢车菊素-3,5-二葡萄糖苷
C1	黄酮类	矢车菊素-3-槐糖苷-5-葡萄糖苷
		芹菜素-7- O -葡萄糖苷
C2	萜类	(+)-柠檬烯
		β-胡萝卜素
		异丁香酚
C3	苯丙素类	甲基丁香酚
		没食子酸
C4	甾体类	西托糖苷
		花梗鞣素
C5	酚酸类	1,2,3-三-O-没食子酰-β-D-葡萄糖
		皱褶菌素E

序号	通用蛋白质编号	蛋白名称	棕榈数据编号	成分编号	成分中文名	成分英文名	度值	打分值
				MOL000008	芹菜素	Apigenin		31.932 5
1	P31749	AKT1	4EJN	MOL000098	槲皮素	Quercetin	20	39.637 5
				MOL000422	山柰酚	Kaempferol		32.829 6
				MOL000008	芹菜素	Apigenin		30.874 0
				MOL000206	异丁香酚	Isoeugenol		14.820 4
2	P35354	PTGS2	5IKV	MOL000422	山柰酚	Kaempferol	19	30.300 6
				MOL000437	异槲皮苷	Hirsutrin		-3.046 7
				MOL004799	矢车菊素-3-O-葡萄糖苷	Cyanidin 3-O-glucoside		-7.491 9
				MOL000008	芹菜素	Apigenin		34.453 2
3	P03372	ESR1	6PET	MOL000206	异丁香酚	Isoeugenol	18	15.007 3
				MOL000422	山柰酚	Kaempferol		36.847 6