吴昊, 王佳琪, 杨雨薇, 李天怡, 曹一佳, 曲玉霞, 靳玉洁, 张晨宁, 孙毅坤. 基于网络药理学和分子对接技术初步探索“清肺排毒汤”抗新型冠状病毒肺炎作用机制J. 药学学报, 2020,55(3): 374-383. doi: 10.16438/j.0513-4870.2020-0136
引用本文: 吴昊, 王佳琪, 杨雨薇, 李天怡, 曹一佳, 曲玉霞, 靳玉洁, 张晨宁, 孙毅坤. 基于网络药理学和分子对接技术初步探索“清肺排毒汤”抗新型冠状病毒肺炎作用机制J. 药学学报, 2020,55(3): 374-383. doi: 10.16438/j.0513-4870.2020-0136
WU Hao, WANG Jia-qi, YANG Yu-wei, LI Tian-yi, CAO Yi-jia, QU Yu-xia, JIN Yu-jie, ZHANG Chen-ning, SUN Yi-kun. Preliminary exploration of the mechanism of Qingfei Paidu decoction against novel coronavirus pneumonia based on network pharmacology and molecular docking technologyJ. Acta Pharmaceutica Sinica, 2020,55(3): 374-383. doi: 10.16438/j.0513-4870.2020-0136
Citation: WU Hao, WANG Jia-qi, YANG Yu-wei, LI Tian-yi, CAO Yi-jia, QU Yu-xia, JIN Yu-jie, ZHANG Chen-ning, SUN Yi-kun. Preliminary exploration of the mechanism of Qingfei Paidu decoction against novel coronavirus pneumonia based on network pharmacology and molecular docking technologyJ. Acta Pharmaceutica Sinica, 2020,55(3): 374-383. doi: 10.16438/j.0513-4870.2020-0136

基于网络药理学和分子对接技术初步探索“清肺排毒汤”抗新型冠状病毒肺炎作用机制

Preliminary exploration of the mechanism of Qingfei Paidu decoction against novel coronavirus pneumonia based on network pharmacology and molecular docking technology

  • 摘要: 利用中药网络药理学和分子对接技术初步探索"清肺排毒汤"抗新型冠状病毒肺炎(coronavirus disease 2019,COVID-19)作用机制。结合中国药典(2015版)以及中药系统药理学数据库及分析平台(Traditional Chinese Medicine Systems Pharmacology,TCMSP)、OMIM(Online Mendelian Inheritance in Man)、GeneCard、STRING等在线数据库,进行一系列网络构建、核心靶点筛选以及信号通路富集分析,最后对重要化合物进行分子对接预测。结果发现,清肺排毒汤化合物-肺炎靶点网络包含292个化合物和相应靶点214个,核心靶点涉及AKT1(AKT serine/threonine kinase 1)、IL6(interleukin 6)、MAPK8(mitogen-activated protein kinase 8)、MAPK1(mitogen-activated protein kinase 1)和JUN(jun proto-oncogene)等。应用GO(Gene Ontology)数据库功能富集分析得到858个GO条目,应用KEGG(Kyoto Encyclopedia of Genes and Genomes)数据库富集筛选得到122条有关通路,其中包含低氧诱导因子-1(hypoxia inducible factor-1,HIF-1)通路、Toll样受体(Toll-like receptors,TLRs)通路等已报道与肺炎相关的通路,也包括T细胞受体(T-cell receptor,TCR)通路等与肺损伤保护相关的通路。分子对接结果显示,清肺排毒汤中药材部分核心化合物对新型冠状病毒(2019-nCoV)的3C类似蛋白酶(3C-like protease,3CLpro)和血管紧张素转换酶2(angiotensin-converting enzyme 2,ACE2)蛋白具有一定的亲和力。本文初步探索了清肺排毒汤抗COVID-19的作用机制,且预测了其药效物质基础,期待本结果能为进一步确证清肺排毒汤抗COVID-19有效成分和作用机制提供帮助。

     

    Abstract: Traditional Chinese medicine (TCM) network pharmacology and molecular docking technology were applied to explore the mechanism of anti-coronavirus pneumonia (coronavirus disease 2019, COVID-19) of Qingfei Paidu decoction. The Chinese Pharmacopoeia (2015 edition) and Traditional Chinese Medicine Systems Pharmacology (TCMSP), OMIM (Online Mendelian Inheritance in Man), GeneCard, STRING, and others online databases are used for building a series of network, and selecting the core target and analyzing the signal pathway. Finally, we make molecular docking predictions for the important compounds. The results showed that the Qingfei Paidu decoction compound-pneumonia target network contained 292 compounds and 214 corresponding targets, and the core targets involved AKT1 (AKT serine/threonine kinase 1), IL6 (interleukin 6), MAPK8 (mitogen-activated protein kinase 8), MAPK1 (mitogen-activated protein kinase 1), and JUN (jun proto-oncogene). GO (Gene Ontology) function enrichment analysis yielded 858 GO entries, and KEGG (Kyoto Encyclopedia of Genes and Genomes) enrichment screening yielded 122 related pathways, including hypoxia inducible factor-1 (HIF-1) and Toll-like receptor (TLRs) signaling pathways related to pneumonia, as well as T-cell receptor (TCR) signaling pathway related to lung injury protection. The molecular docking results showed that some core compounds of the Chinese herbal medicine of Qingfei Paidu decoction have a certain degree of affinity for 2019-novel coronavirus (2019-nCoV) main protease (3C-like protease, 3CLpro) and angiotensin-converting enzyme 2 (ACE2). In this paper, we preliminarily explored the potential therapeutic mechanism for Qingfei Paidu decoction to against COVID-19 and predicted the active ingredients. We hope that the results will help to the further study on the active ingredients and mechanism of Qingfei Paidu decoction to COVID-19.

     

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