| 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[J].南京中医药大学学报(社会科学版),2020,36(2):174-178. |
| 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 |
| Study on Effective Compounds of Qingfei Oral Liquid for Treating COVID-19 Through Integrating "Compound-Target-Common Pathway" Network and Molecular Docking |
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| DOI： |
| 中文关键词: 关键词：网络药理学 分子对接 清肺口服液 COVID-19 活性成分 |
| 英文关键词: network pharmacology molecular docking Qingfei Oral Liquid COVID-19 effective compound |
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| 中文摘要: |
| 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<\i><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<\i><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。 |
| 英文摘要: |
| 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<\i><0.05)， and 104 KEGG pathways (P<\i><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. |
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