| 引用本文:李佳霖1，陆珊1，范啸天1，伍超1，王郝嘉1，刘莹莹1，谭影影1，张蓓2，易剑平2，姚璐3，徐意3，吴嘉瑞1.基于网络药理学和分子对接的京制咳嗽痰喘丸治疗新冠肺炎机制研究[J].世界中医药,2021,(23):. |
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| 基于网络药理学和分子对接的京制咳嗽痰喘丸治疗新冠肺炎机制研究 |
| Investigating on the Mechanism of Jingzhi Kesou Tanchuan Pills in the Treatment of COVID-19 by Network Pharmacology and Molecular Docking |
| 投稿时间：2020-12-19 |
| DOI：10.3969/j.issn.1673-7202.2021.23.013 |
| 中文关键词: 京制咳嗽痰喘丸 新冠肺炎 网络药理学 分子对接 靶点 机制 R语言 |
| English Keywords:Jingzhi Kesou Tanchuan Pills Conronavirus disease 2019 Network pharmacology Molecular docking Targets Mechanisms R language |
| 基金项目:北京中医药大学与同仁堂合作课题（BUCM-TRT2020001）——基于网络药理学和分子对接的清瘟解毒丸、时疫清瘟丸、京制咳嗽痰喘丸、苏合香丸防治新冠肺炎药效物质基础和作用机制研究 |
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| 中文摘要: |
| 目的：基于网络药理学和分子对接探讨京制咳嗽痰喘丸治疗新冠肺炎的潜在分子机制。方法：使用TCMATCOV V1.0数据库，获得京制咳嗽痰喘丸中的活性化合物和潜在治疗靶点；通过R语言软件进行基因本体（GO）富集分析和京都基因和基因组百科全书（KEGG）富集分析；利用Cytoscape 3.6.1软件构建化合物-靶点网络、重要化合物-靶点-通路网络；使用AutoDock软件进行活性成分和核心靶点的分子对接。结果：京制咳嗽痰喘丸的活性成分主要作用于TNF、IL-10、IL-6、IL-2、CCL2、CCL3、TLR7、LFNG等32个靶点，参与调节细胞因子-细胞因子受体相互作用（Cytokine-cytokine Receptor Interaction）通路、T细胞受体信号通路（T Cell Receptor Signaling Pathway）、IL-17信号通路（IL-17 Signaling Pathway）、C型凝集素受体信号通路（C-type Lectin Receptor Signaling Pathway）、JAK-STAT信号通路（JAK-STAT Signaling Pathway）、Toll样受体信号通路（Toll-like Receptor Signaling Pathway）、Th17细胞分化（Th17 Cell Differentiation）、TNF信号通路（TNF Signaling Pathway）等多条可能与治疗COVID-19有关的信号通路。分子对接结果显示甘草次酸、薄荷烯酮均与关键靶点有较好的自发结合效果。结论：本研究通过网络药理学初步探究了京制咳嗽痰喘丸多成分、多靶点、多通路治疗新冠肺炎的作用机制。 |
| English Summary: |
| To explore the potential molecular mechanism of Jingzhi Kesou Tanchuan Pills in the treatment of COVID-19 based on network pharmacology and molecular docking.Methods:We obtained the active compounds and potential targets in Jingzhi Kesou Tanchuan Pill by searching TCMATCOV V1.0 database.The enrichment analysis of GO and KEGG was performed by R language software.Cytoscape 3.6.1 software was used to construct the compound-target network and the essential compound-target-pathway network.AutoDock was applied to acquire the molecular docking result of active components and core targets.Results:The active compounds of Jingzhi Kesou Tanchuan Pills mainly acted on 32 targets，including TNF,IL-10,IL-6,IL-2,CCL2,CCL3,TLR7,LFNG,which involved in regulating Cytokine-cytokine receptor interaction pathway,T cell receptor signaling pathway,IL-17 signaling pathway,C-type lectin receptor signaling pathway,JAK-STAT signaling pathway,Toll-like receptor signaling pathway,Th17 cell differentiation,TNF signaling pathway and other signaling pathways that may be related to the treatment of COVID-19.The results of molecular docking revealed that glycyrrhetinic acid and piperitenone had better spontaneous binding effect with the key target.Conclusion:This study preliminarily explore the mechanism of multiple components,multiple targets,multiple pathways of Jingzhi Kesou Tanchuan Pills in the treatment of COVID-19 by network pharmacology. |
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