目的 采用网络药理学和分子对接技术探寻玉屏风散预防新型冠状病毒肺炎（COVID-19）的活性化合物，以期将其更好地应用于临床。方法 在中药系统药理学分析平台（TCMSP）网站检索玉屏风散中黄芪、白术、防风3味中药的全部有效成分及作用靶点，通过String数据库生成玉屏风散的蛋白与蛋白相互作用（PPI）网络，用Cytoscape 3.6.1软件进行数据分析提取PPI网络中的Hub网络，通过String数据库的analysis功能进行KEGG通路分析，用ChemOffice、PyMOL、Auto Dock软件进行分子对接。结果 限定筛选条件为口服生物利用度（OB）≥30%、类药性（DL）≥0.18共得到45个活性成分，筛选得到玉屏风散的潜在靶点345个，关键靶点共15个，通过KEGG通路分析得到50条通路，筛选得到25条主要通路，包含PI3K-Akt信号通路、Ras信号通路、HIF-1信号通路、MAPK信号通路和T细胞受体信号通路等。结论 玉屏风散中的活性化合物能通过抑制新型冠状病毒（SARS-CoV-2）蛋白与血管紧张素转化酶II（ACE2）结合，作用于PIK3R1、IGF1R等靶点，调节多条信号通路，起到预防COVID-19的作用。

Objective To find out the active compounds of Yupingfeng San for the prevention and treatment of the coronavirus pneumoniadisease 2019 (COVID-19) using network pharmacology and molecular docking, with a purpose to find a better clinical use of Yupingfeng San. Methods The effective ingredients and targets of Astragali Radix, Atractylodis Macrocephalae Rhizoma and Saposhnikoviae Radix were searched from the traditional Chinese medicine system pharmacology analysis platform (TCMSP) website, and the protein and protein interactive network of Yupingfeng San was established using the String database (PPI). Cytoscape 3.6.1 software was used for data analysis to extract the Hub network from the PPI network. The KEGG pathway analysis was performed using the String database and the molecular docking was performed using ChemOffice, PyMOL, and Auto Dock software. Results A total of 45 effective ingredients were obtained with limited screening conditions[oral bioavailability (OB) ≥ 30%; drug-like (DL) ≥ 0.18], and 345 potential targets and 15 key targets of Yupingfeng San were screened. A total of 50 pathways were obtained by KEGG pathway analysis, among which 25 main pathways were selected, including PIK3R1 target regulation PI3K-Akt signaling pathway, Ras signaling pathway, HIF-1 signaling pathway, and MAPK signaling pathways and T cell receptor signaling pathways. Conclusion The active compounds in Yupingfeng San can inhibit the combination between SARS-CoV-2 protein and angiotensin-converting enzyme II (ACE2), thus regulating multiple signal pathways (PIK3R1, IGF1R, etc), which plays a role in the prevention of COVID-19.

R285.5

广州中医药大学第一临床医学院创新强院团队孵化计划（2018XXDT01）