目的 探寻麻杏薏甘汤治疗新型冠状病毒肺炎（COVID-19）的活性化合物。方法 借助中药系统药理学分析平台（TCMSP）检索麻杏薏甘汤中麻黄、杏仁、薏苡仁、甘草的化学成分和作用靶点。通过String、UniProt等数据库查询靶点对应的基因，运用Cytoscape 3.6.1构建化合物-靶点（基因）网络，通过WebGestalt数据库进行基因本体（GO）功能富集分析和基于京都基因与基因组百科全书（KEGG）通路富集分析，预测其作用机制。将主要有效成分和SARS-CoV-2 3CL水解酶、血管紧张素转换酶II（ACE2）进行分子对接。结果 化合物-靶点网络主要包含126个化合物和相应靶点266个，关键靶点涉及PTGS2、ESR1、PCP4、PPARG、HSP90AA1、NCOA2等。GO功能富集分析得到GO条目522个（P<0.05），其中生物过程（BP）条目12个、细胞组成（CC）条目20个、分子功能（MF）条目17个。KEGG通路富集筛选得到168条信号通路（P<0.05），涉及干扰素-γ信号传导途径、MAP激酶级联反应、T细胞活化、趋化因子和细胞因子信号通路介导的炎症通路等。分子对接结果显示木犀草素（luteolin）、槲皮素（quercetin）等核心化合物与COVID-19推荐用药的亲和力相似。结论 麻杏薏甘汤中的活性化合物可能是通过与3CL水解酶和ACE2结合作用于PTGS2、ESR1、PCP4、PPARG、HSP90AA1、NCOA2等靶点调节多条信号通路，从而发挥对COVID-19的治疗作用。

Objective To explore the active compounds of Maxingyigan Decoction for the treatment of coronavirus disease 2019 (COVID-19). Methods The chemical constituents and action targets of Ephedra sinica, Armeniacae Semen Amarum, Coicis Semen, and Glycyrrhizae Radix et Rhizoma in Maxingyigan Decoction were retrieved from TCMSP. The database of UniProt and GeneCards were used to query the target genes that corresponding to the active compounds, and then a compound-target (gene) network was constructed by Cytoscape 3.6.1. GO functional enrichment analysis and KEGG enrichment analysis were performed through WebGestalt database to predict its mechanism of action. The main active ingredients were docked with SARS-CoV-2 3CL hydrolase and angiotensin converting enzyme II (ACE2). Results The compound-target network contained 126 compounds and 266 corresponding targets. The key targets genes included PTGS2, ESR1, PCP4, PPARG, HSP90AA1, NCOA2, etc. GO function enrichment analysis found that 522 GO items were affected by Maxingyigan Decoction, including 12 biological process items, 20 cell composition items, and 17 molecular function items. KEGG enrichment analysis showed that 168 signal pathways were enriched, involving interferon-γ signaling pathway, MAP kinase cascade, T cell activation, chemokines and cytokine signaling pathway-mediated inflammation pathways, etc. The molecular docking results showed that core compounds such as luteolin and quercetin had similar affinity with the recommended drugs used to treat COVID-19. Conclusion The active compounds in Maxingyigan Decoction may have a therapeutic effect on COVID-19 through binding with 3CL hydrolase and ACE2 to act on targets such as PTGS2, ESR1, PCP4, PPARG, HSP90AA1 and NCOA2 so as to regulate multiple signal pathways.

R285.5