基于数据挖掘及网络药理学探讨中医药抗呼吸道合胞病毒的用药规律及作用机制

doi:10.3976/j.issn.1002-4026.2023.03.001

摘要/Abstract

摘要：

采用数据挖掘及网络药理学方法分析中药抗呼吸道合胞病毒(respiratory syncytial virus, RSV)用药规律,并探讨核心中药可能的作用机制。利用中国知网数据库收集治疗RSV的含中药复方,应用SPSS Statistics 26.0软件对纳入标准的中药进行频次、性味归经、四气五味及其功效分类统计,并对频数大于5的中药进行系统聚类分析。使用中药系统药理学数据库分析平台进行成分、靶点筛选,将其靶点与在GeneCards及OMIM数据库筛选得到的RSV疾病靶点进行匹配,获取高频中药抗RSV的关键靶点;采用 STRING、DAVID数据库对关键靶点进行蛋白质-蛋白质相互作用网络分析及京都基因与基因组百科全书通路富集分析;最后通过Cytoscape 3.7.1软件构建中药-活性成分-关键靶点-通路网络,并进行拓扑分析。共获得符合标准的中药复方91个,涉及121味中药;其中以清热药、化痰止咳平喘药多见,以归肺、肝经居多,以寒温平、苦辛甘为主;麻黄、黄芩、甘草、苦杏仁累计频次最高且聚为一类。获得麻黄、黄芩、甘草、苦杏仁活性成分共126个;抗RSV关键靶点110个,核心靶点包括 GSR、TP53、SOD1等;涉及通路主要包括癌症通路、流体剪切力与动脉粥样硬化途径、AGE-RAGE信号通路、血脂和动脉粥样硬化血脂等。

关键词: 中药复方, 呼吸道合胞病毒, 用药规律, 作用机制, 数据挖掘, 网络药理学

Abstract:

The study aims to analyze the anti-respiratory syncytial virus (RSV) dosing pattern of traditional Chinese medicine (TCM) using data mining and network pharmacology, and to explore the possible mechanisms of core TCM. The CNKI database was searched to retrieve TCM prescriptions for treating RSV studies. SPSS Statistics 26.0 was used to classify and explore the qualified TCMs on their frequency, nature, taste, four qi and five flavors and their efficacy. Systematic cluster analysis was performed on the TCMs with a frequency greater than five. The compounds and targets were screened using the traditional Chinese medicine systematic pharmacology analysis platform. The above targets were then matched with the RSV disease targets obtained from GeneCards/OMIM database to obtain the key targets of high frequency anti-RSV TCM. Protein-protein interaction network analysis of the key targets was performed using the STRING platform, DAVID database, and the Kyoto encyclopedia of genes and genomes enrichment analysis. Finally, the Chinese herbal medicine-active ingredient-key target-pathway network was constructed using Cytoscape 3.7.1 software and topology analysis was performed. Ninety-one TCM compound prescriptions were identified which involves 121 TCMs that met the criteria. Among them, heat-clearing drugs, phlegm-relieving, cough-suppressing, and asthma-suppressing drugs were mostly found, with the majority attributed to the lung and liver meridians, mainly cold, warm, flat, bitter, pungent, and sweet. Ephedrae Herba, Scutellariae Radix, licorice, and Amygdalus Communis Vas had the highest cumulative frequency and were clustered into one category. A total of 126 active ingredients of Ephedra Herba, Scutellariae Radix, Glycyrrhizae Radix Et Rhizoma, and Armeniacae Semen Amarum were obtained. A total of 110 anti-RSV key targets were obtained, the core targets include GSR, TP53, SOD1, etc., cancer pathway, fluid shear and atherosclerosis pathway, AGE-RAGE signaling pathway, blood lipids and atherosclerotic lipids, etc.

Key words: traditional Chinese medicine compounding, respiratory syncytial virus, dosing pattern, mechanism of action, data mining, network pharmacology

中图分类号:

R285

孙铁锋, 董丽敏, 焦子麒, 王平. 基于数据挖掘及网络药理学探讨中医药抗呼吸道合胞病毒的用药规律及作用机制[J]. 山东科学, 2023, 36(3): 1-9.

SUN Tiefeng, DONG Limin, JIAO Ziqi, WANG Ping. Exploration of the dosing pattern and anti-respiratory syncytial virus mechanism of traditional Chinese medicine based on data mining and network pharmacology[J]. Shandong Science, 2023, 36(3): 1-9.

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中药	频次	频率	中药	频次	频率	中药	频次	频率
麻黄	19	15.7%	金银花	10	8.3%	连翘	6	5.0%
黄芩	18	14.9%	桑白皮	9	7.4%	陈皮	5	4.1%
甘草	17	14.1%	板蓝根	7	5.8%	地龙	5	4.1%
苦杏仁	17	14.1%	半夏	7	5.8%	僵蚕	5	4.1%
石膏	11	9.1%	葶苈子	7	5.8%	紫苏子	5	4.1%

编号	化学成分	中文名称	OB/%	DL	度值	来源
MOL000098	quercetin	槲皮素	46.43	0.28	106	麻黄
MOL000422	kaempferol	山柰酚	41.88	0.24	68	麻黄
MOL000358	beta-sitosterol	β-谷甾醇	36.91	0.75	58	黄芩
MOL000173	wogonin	汉黄芩素	30.68	0.23	33	黄芩
MOL000228	(2R)-7-hydroxy-5-methoxy-2-phenylchroman-4-one	山姜素	55.23	0.20	29	黄芩
MOL000552	5,2'-Dihydroxy-6,7,8-trimethoxyflavone	韧黄芩素I	31.71	0.35	24	黄芩
MOL004328	naringenin	柚皮素	59.29	0.21	15	甘草
MOL002823	herbacetin	草质素苷	36.07	0.27	14	麻黄

靶点	英文名	中文名	度值
GSR	glutathione reductase	谷胱甘肽还原酶	62
TP53	cellular tumor antigen p53	肿瘤蛋白P53	60
SOD1	gene expression of catalase	过氧化氢酶	57
EGFR	epidermal growth factor receptor	表皮生长因子受体	55
CYP3A4	cytochrome P450 3A4	细胞色素P450 3A4	53
GSTP1	glutathione S-transferase P1	谷胱甘肽S-转移酶P1	52
TNF	tumor necrosis factor	肿瘤坏死因子	51
IL-1β	interleukin-1 beta	白细胞介素-1β	50
GSK3B	glycogen synthase kinase-3 beta	糖原合酶激酶-3β	50
PTGS2	prostaglandin-endoperoxide synthase 2	前列腺素-内过氧化物合酶2	48