目的 利用网络药理学及分子对接技术探索儿童回春颗粒治疗呼吸道病毒感染疾病的作用机制。方法 通过TCMIP、TCMSP、BATMAN-TCM数据库，结合文献检索汇总儿童回春颗粒的药材归经及其成分信息；在PubChem、Swiss target prediction、GeneCards等数据库查询呼吸道病毒感染相关靶点及药物成分对应的靶点；利用DAVID数据库对共有靶点进行KEGG通路和GO生物过程富集分析；用Cytoscape构建相关网络图，根据网络图分析结果选取成分、靶点进行分子对接。结果 中药-归经网络分析发现儿童回春颗粒组方药材大多归经于肺、胃、肝经，针对儿童回春颗粒中的126个中药成分和55个潜在靶点构建网络，KEGG通路分析和GO功能分析表明儿童回春颗粒治疗呼吸道病毒感染主要包括癌症、肝炎相关通路、PI3K-Akt信号通路、TNF信号通路和HIF-1信号通路等关键通路，主要涉及炎症反应、跨膜受体蛋白酪氨酸激酶信号通路、缺氧反应等生物过程。分子对接结果显示升麻中的7，8-二羟基升麻醇、升麻素苷、升麻醇与关键靶点PTGS2、MAPK、ACE2和3CL水解酶（3CLpro）的结合能力较强，具有潜在抗呼吸道病毒作用。结论 儿童回春颗粒中没食子酸、7，8-二羟基升麻醇、升麻素苷、升麻醇、珊瑚菜素等成分通过PTGS2、EGFR、MAPK、IL2、ACE2、3CLpro等靶点干扰病毒入侵宿主、阻止病毒复制、降低炎性反应而发挥治疗呼吸道病毒感染性疾病的作用。

Objective To explore the mechanism of Ertong Huichun Granules in treatment of respiratory virus infection diseases by network pharmacology and molecular docking. Methods TCMIP, TCMSP and BATMAN-TCM databases were used to search and summarize the meridian and components of medicinal materials from Ertong Huichun Granules. PubChem and Swiss Target Prediction database were used to query the targets corresponding to the active components, and the respiratory virus infection-related targets were inquired in the GeneCards database. The KEGG pathway and GO biological process enrichment were analyzed by DAVID database, and the relevant network was constructed by Cytoscape software. According to the analysis results of the network diagram, components and targets were selected for molecular docking. Results The herbs in Ertong Huichun Granules were most attributed to lung, stomach, liver meridian; combining database and literature retrieval. A total of 126 Chinese native medicine ingredients and 55 targets were ensured for constructing network. KEGG pathways mainly included cancer, hepatitis related pathways, PI3K-Akt signaling pathway, TNF signaling pathway, and HIF-1 signaling pathway, which were mainly involved in inflammatory response, transmembrane receptor protein tyrosine kinase signaling pathway, hypoxia response, and other biological processes. Molecular docking results showed that 7,8-didehydrocimigenol, cimicifugoside, and cimigenol from Cimicifuga foetida had good binding capacity with PTGS2, MAPK, ACE2, and 3CL hydrolase (3CLpro), and maybe have potential anti-respiratory virus effects. Conclusion Gallic acid, 7,8-didehydrocimigenoll, ccimicifugoside, baicalin, and other ingredients from Ertong Huichun Granules can be through PTGS2, EGFR, MAPK, IL2, ACE2, and 3CLpro targets for reducing inflammatory reaction, interference virus invasion of the host and inhibiting the virus replication to play the role of treating the respiratory virus infection diseases.

R285

广东省中医儿科重点建设单位项目（粤中医办函[2018]202号）