李佳霖 陆珊 范啸天 伍超 王郝嘉 刘莹莹 谭影影 张蓓 易剑平 姚璐 徐意 吴嘉瑞

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。

关键词 京制咳嗽痰喘丸;新冠肺炎;网络药理学;分子对接;靶點;机制;R语言

Investigating on the Mechanism of Jingzhi Kesou Tanchuan Pills in the Treatment of COVID-19 by Network Pharmacology and Molecular Docking

LI Jialin1，LU Shan1，FAN Xiaotian1，WU Chao1，WHANG Haojia1，LIU Yingying1，TAN Yingying1，ZHANG Bei2，YI Jianping2，YAO Lu3，XU Yi3，WU Jiarui1

（1 School of Chinese Materia Medica，Beijing University of Chinese Medicine，Beijing 102488，China; 2 Beijing Zhongyan Tong Ren Tang Pharmaceutical R&d Co.Ltd，Beijing 100079，China; 3 Scientific Research Institute of Beijing Tongrentang Co.，Ltd，Beijing 100011，China）

Abstract Objective：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.

Keywords Jingzhi Kesou Tanchuan Pills; Conronavirus disease 2019; Network pharmacology; Molecular docking; Targets; Mechanisms; R language

中图分类号：R285文献标识码：Adoi：10.3969/j.issn.1673-7202.2021.23.013

新冠病毒（Severe Acute Respiratory Syndrome Coronavirus 2，SARS-CoV-2）为β属冠状病毒，人群普遍易感，主要经呼吸道飞沫和密切接触传播。新冠肺炎（COVID-19）是一种由SARS-CoV-2感染引起的急性呼吸道传染病，目前还没有发现针对新冠肺炎的特异性治疗药物。目前，疫情在全世界给人们的生命安全造成了巨大威胁[1]。

中医与疫病抗争的历史至今已有上千年。……