基于网络药理学和分子对接探讨金银花口服液防治新型冠状病毒感染的作用机制

doi:10.19586/j.2095-2341.2023.0052

生物技术进展 ›› 2023, Vol. 13 ›› Issue (5): 807-817.DOI: 10.19586/j.2095-2341.2023.0052

• 研究论文 • 上一篇

基于网络药理学和分子对接探讨金银花口服液防治新型冠状病毒感染的作用机制

柯昌虎¹^,²(), 吴亚晴², 丁雪茹¹, 黄慧敏¹, 严慧¹()

^1.湖北医药学院附属国药东风总医院，湖北十堰 442008
^2.湖北医药学院药学院，湖北十堰 442000

收稿日期:2023-04-17 接受日期:2023-06-09 出版日期:2023-09-25 发布日期:2023-10-10
通讯作者: 严慧
作者简介:柯昌虎E-mail: KCHDFZYY@163.com；
基金资助:
湖北省卫生健康委科研项目(WJ2021F054);十堰市科技局科研项目(22Y75);十堰市软科学研究计划项目(2022R020)

Research on the Mechanism of Jinyinhua Oral Liquid in the Prevention and Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking

Changhu KE¹^,²(), Yaqing WU², Xueru DING¹, Huimin HUANG¹, Hui YAN¹()

^1.Sinopharm Dongfeng General Hospital，Hubei University of Medicine，Hubei Shiyan 442008，China
^2.School of Pharmacy，Hubei University of Medicine，Hubei Shiyan 442000，China

Received:2023-04-17 Accepted:2023-06-09 Online:2023-09-25 Published:2023-10-10
Contact: Hui YAN

摘要/Abstract

摘要：

利用网络药理学和分子对接探讨金银花口服液防治新型冠状病毒感染的分子机制。通过中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）检索药物的化学成分，借助Swiss Target Prediction数据获取药物成分对应的相关靶点；在GeneCards、CTD、TTD、DrugBank数据库中检索疾病的相关靶点；利用Venny 2.1.0在线软件获取药物与疾病的共同靶点；由Cytoscape 3.8.2绘制药物-成分-靶点-疾病网络；String数据库构建蛋白互作网络；借助David数据库进行基因本体论（gene ontology，GO）功能富集和京都基因和基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）通路富集分析；运用AutoDock软件对成分和靶点进行分子对接验证。结果发现，金银花口服液中16个有效成分通过调控88个靶点和108条通路对新型冠状病毒感染产生作用，伞房花耳草素、金圣草素、木犀草素、亚油酸乙酯、山奈酚、槲皮素等成分可以通过AKT1、SRC、EGFR、HIF1A、PPARG、MMP9、ESR1、MAPK1、PTGS2、MMP2等关键靶点调控HIF-1、化学致癌-受体激活、内分泌抵抗、粘着斑、PI3K-Akt、VEGF、松弛素、ErbB、丙型肝炎、乙型肝炎、Rap1等信号通路来治疗新型冠状病毒感染。分子对接结果显示，靶点蛋白与活性成分具有较好的结合能力。结果表明，金银花口服液可以通过多成分、多靶点、多途径参与新型冠状病毒感染的防治，这为其临床应用及深入研究防治新型冠状病毒感染的机制提供了理论依据。

关键词: 金银花口服液, 新型冠状病毒感染, 网络药理学, 分子对接, 作用机制

Abstract:

To predict the mechanism of Jinyinhua oral liquid in the prevention and treatment of corona virus disease 2019 （COVID-19） based on network pharmacology and molecular docking. The chemical ingredients of drugs were collected by traditional Chinese medicine systems pharmacology database and analysis platform （TCMSP）， while Swiss Target Prediction were used to predict the corresponding targets of ingredients. The targets of COVID-19 were retrieved in GeneCards， CTD， TTD and DrugBank database. Venny 2.1.0 online software was used to obtain the common targets of drugs-disease， and then the “drug-compound-target-disease” network diagram was constructed by using the software Cytoscape 3.8.2. The String database was used to draw the protein-protein interaetion network， and the perform gene ontology （GO） function and the target kyoto encyclopedia of genes and genomes （KEGG） pathway enrichment analysis were carried out through David database， and the AutoDock platform was applied in verifying the molecular docking of components and targets. The results showed that the 16 active components of Jinyinhua oral liquid could regulate 88 targets and 108 pathways to treat COVID-19. 5-Hydroxy-7-methoxy-2-（3，4，5-trimethoxyphenyl）chromone， chryseriol， luteolin， mandenol， kaempferol， quercetin and other active compounds， which could mediate HIF-1， endocrine resistanc， PI3K-Akt， VEGF， relaxin， ErbB， hepatitis C， hepatitis B， Rap1 and other signaling pathways through AKT1， SRC， EGFR， HIF1A， PPARG， MMP9， ESR1， MAPK1， PTGS2， MMP2 and other key target proteins. The result of molecular docking showed that the targets and the components had a certain degree of binding. Jinyinhua oral liquid can participate in the prevention and treatment of COVID-19 through multiple components， targets and pathways， which provided a theoretical basis for the clinical application of Jinyinhua oral liquid and the mechanism of its prevention and treatment of COVID-19.

Key words: Jinyinhua oral liquid, COVID-19, network pharmacology, molecular docking, mechanism of action

中图分类号:

Q939.47

柯昌虎, 吴亚晴, 丁雪茹, 黄慧敏, 严慧. 基于网络药理学和分子对接探讨金银花口服液防治新型冠状病毒感染的作用机制[J]. 生物技术进展, 2023, 13(5): 807-817.

Changhu KE, Yaqing WU, Xueru DING, Huimin HUANG, Hui YAN. Research on the Mechanism of Jinyinhua Oral Liquid in the Prevention and Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking[J]. Current Biotechnology, 2023, 13(5): 807-817.

图/表 8

表1 金银花口服液的活性成分信息

Table 1 Information on active components of Jinyinhua oral liquid

分子编码	成分名称	口服生物利用度/%	类药性
MOL001494	亚油酸乙酯	42.00	0.19
MOL001495	亚麻酸乙酯	46.10	0.20
MOL002914	圣草酚	41.35	0.24
MOL002773	β-胡萝卜素	37.18	0.58
MOL003036	ZINC03978781	43.83	0.76
MOL003044	金圣草素	35.85	0.27
MOL003059	隐黄质	47.25	0.57
MOL003062	玫红黄质	31.22	0.55
MOL003095	伞房花耳草素	51.96	0.41
MOL003101	7-表断马钱子苷半缩醛内酯	46.13	0.58
MOL003124	XYLOSTOSIDINE	43.17	0.64
MOL000358	β-谷甾醇	36.91	0.75
MOL000422	山奈酚	41.88	0.24
MOL000449	豆甾醇	43.83	0.76
MOL000006	木犀草素	36.16	0.25
MOL000098	槲皮素	46.43	0.28

图1 金银花口服液防治COVID-19的靶点匹配韦恩图

Fig. 1 Venn diagram of Jinyinhua oral liquid in the treatment of COVID-19

图2 金银花口服液与COVID-19的“药物-成分-靶点-疾病”相互作用网络

Fig. 2 Drug-ingredients-targets-disease network diagram of Jinyinhua oral liquid and COVID-19

图3 靶点蛋白相互作用网络

Fig. 3 Interaction network of targets

图4 金银花口服液防治COVID-19的GO富集分析

Fig. 4 GO enrichment analysis bubble chart of Jinyinhua oral liquid in the treatment of COVID-19

图5 金银花口服液防治COVID-19的KEGG富集分析

Fig. 5 KEGG pathway enrichment bubble chart of Jinyinhua oral liquid in the treatment of COVID-19

图6 结合能热图

Fig. 6 Heat map of binding energy

图7 分子对接图

Fig. 7 Diagrams of molecular docking

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基于网络药理学和分子对接探讨金银花口服液防治新型冠状病毒感染的作用机制

Research on the Mechanism of Jinyinhua Oral Liquid in the Prevention and Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking

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