融合“成分-靶点-共有通路”网络和分子对接技术的清肺口服液抗新型冠状病毒肺炎的活性成分初探

姚卫峰; 翟园园; 林丽丽; 杨斌; 庄莉; 张丽; 谢彤; 赵霞; 单进军; 汪受传

融合“成分-靶点-共有通路”网络和分子对接技术的清肺口服液抗新型冠状病毒肺炎的活性成分初探

姚卫峰^1,2,
翟园园^1,2,
林丽丽¹,
杨斌²,
庄莉²,
张丽²,
谢彤¹,
赵霞¹,
单进军¹,
汪受传¹

1.
南京中医药大学，江苏省儿童呼吸疾病中医药重点实验室，江苏南京 210023
2.
南京中医药大学药学院，江苏南京 210023

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出版历程
- 刊出日期: 2020-03-10

Study on Effective Compounds of Qingfei Oral Liquid for Treating COVID-19 Through Integrating "Compound-Target-Common Pathway" Network and Molecular Docking

1.
Jiangsu Key Laboratory for Pediatric Respiratory Disease, Nanjing University of Chinese Medicine, Nanjing, 210023, China
2.
School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, China

摘要

摘要: 目的基于网络药理学和分子对接技术研究清肺口服液治疗新型冠状病毒肺炎（COVID-19）的活性成分。方法采用中药系统药理学分析平台（TCMSP）检索清肺口服液中药材的化学成分及其作用靶点，通过Cytoscape软件构建清肺口服液治疗病毒性肺炎的“成分-靶点-共有通路”网络模型进行分析，借助分子对接软件将网络中的核心成分与潜在的抗COVID-19作用靶点对接筛选。结果清肺口服液药材成分靶蛋白进行生物分析共得到KEGG通路129条（P<0.05），病毒性肺炎相关靶蛋白进行生物分析得到KEGG通路104条（P<0.05），其中KEGG共有通路83条。“成分-靶点-共有通路”网络包含成分201个和对应的靶点2 424个。网络中所含的78个核心成分与治疗COVID-19药物潜在作用靶点RdRp、3Clpro和PLpro分子对接结果显示，Phaseol、丹参新醌D、1，2，5，6-四氢丹参酮等核心成分与目前可能治疗COVID-19的多种药物亲和力相近。结论清肺口服液的多个核心成分可以与多个潜在靶点结合而达到治疗COVID-19的目的，体现了中药多成分、多靶点和多途径的作用特点，可以为现代中药创制提供参考。
- 网络药理学 /
- 分子对接 /
- 清肺口服液 /
- COVID-19 /
- 活性成分
Abstract: OBJECTIVE To study on active ingredients of Qingfei Oral Liquid in the treatment of COVID-19， based on network pharmacology and molecular docking. METHODS The Chinese Traditional Medicine System Pharmacology Analysis Platform (TCMSP) was used to search the chemical constituents of medicinal herbs in Qingfei Oral Liquid and the corresponding targets. The "compound-target-common pathway" network of Qingfei Oral Liquid for the treatment of viral pneumonia was built through Cytoscape software. Then the key compounds in the network were docked with the potential drug target protein for treating COVID-19. RESULTS Biological analysis of the target protein of compounds in Qingfei Oral Liquid was carried out to yield a total of 129 KEGG pathways (P<0.05)， and 104 KEGG pathways (P<0.05) were obtained from biological analysis of the disease target proteins of viral pneumonia. Among them，83 common pathways were obtained. The "compound-target-common pathway" network contained 201 components and 2 424 corresponding targets. The docking of 78 core compounds in the network with the potential targets of treatment of COVID-19 drugs， RdRp， 3Clpro， and PLpro， showed that core components such as Phaseol， Dan-shexinkum D， 1，2，5，6-tetrahydrotanshinone had the similar drug affinity to current drugs treatment COVID-19. CONCLUSION This study demonstrates that many key components of Qingfei Oral Liquid might be docked well with multiple potential targets to achieve the purpose of treating COVID-19， reflecting the characteristics of multi-component， multi-target and multi-path of traditional Chinese medicine， and providing a reference for the modern creation of traditional Chinese medicine.
- network pharmacology /
- molecular docking /
- Qingfei Oral Liquid /
- COVID-19 /
- effective compound

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参考文献(14)

[1]	卢立伟，张桂菊，季旭明，等.基于中医传承辅助平台的中医药治疗病毒性肺炎用药规律分析[J].中国实验方剂学杂志，2015，21(13):208-211.
[2]	新型冠状病毒感染的肺炎诊疗方案(试行第五版)[EB/OL]. (2020-02-04)[2020-02-24]. http://www.gov.cn/zhengce/zhengceku/2020-02/05/5474791/files/de44557832ad4be1929091dcbcfca891.pdf
[3]	王维静，宋祯艳，伍建光，等.伍炳彩运用麻杏石甘汤治疗咳嗽经验[J].江西中医药，2019，50(11):26-27.
[4]	王昕泰，谢辉辉，徐珊，等.清肺口服液治疗儿童病毒性肺炎疗效及安全性的Meta分析[J].时珍国医国药，2015，26(12):3054-3058.
[5]	刘千勇，王晓良.新型冠状病毒（2019-nCoV）的靶向药物研究策略[J/OL].药学学报.（2020-02-12）[2020-02-24].http://kns.cnki.net/kcms/detail/11.2163.R.20200212.1110.002.html.
[6]	翟园园，刘其南，徐佳，等.基于网络药理学的二至丸保肝作用机制研究[J].药学学报，2018，53(4):567-573.
[7]	徐森楠，庄莉，翟园园，等.基于网络药理学研究二至丸防治骨质疏松症的物质基础与作用机制[J].中国药学杂志，2018，53(22):1913-1920.
[8]	ZHU F， HAN BC， KUMAR P， et al. Update of TTD: Therapeutic target database[J]. Nucleic Acids Res， 2010， 38: 787-791.
[9]	HARTLEY T， BALC TB， ROJAS SK， et al. The unsolved rare genetic disease atlas? An analysis of the unexplained phenotypic descriptions in OMIM^[J]. Am J Med Genet C Semin Med Genet， 2018， 178: 458-463.
[10]	BECKER KG， BARNES KC， BRIGHT TJ， et al. The genetic association database[J]. Nature Genetics， 2004， 36(5): 431-432.
[11]	SINGH SK， REDDY SM， PLASMODIUM F. Investigation of hub genes and their nonsynonymous single nucleotide polymorphism analysis in Plasmodium falciparum for designing therapeutic methodologies using next-generation sequencing approach[J]. Indian J Pharmacol， 2019， 51(6): 389-399.
[12]	宋文杰. 麻杏甘石汤治疗哮喘的作用机制及君臣佐使配伍意义研究[D]. 北京：北京中医药大学，2019.
[13]	杨俊姝. 通鼻止鼽方抑制过敏性鼻炎作用的实验和网络药理学研究[D]. 武汉：湖北中医药大学，2016.
[14]	庄莉，翟园园，姚卫峰，等.基于网络药理学的二至丸对肾脏保护作用的机制研究[J].药学学报，2019，54(5):877-885.