目的 探尋麻杏薏甘湯治療新型冠狀病毒肺炎（COVID-19）的活性化合物。方法 借助中藥系統(tǒng)藥理學(xué)分析平臺(tái)（TCMSP）檢索麻杏薏甘湯中麻黃、杏仁、薏苡仁、甘草的化學(xué)成分和作用靶點(diǎn)。通過String、UniProt等數(shù)據(jù)庫查詢靶點(diǎn)對(duì)應(yīng)的基因，運(yùn)用Cytoscape 3.6.1構(gòu)建化合物-靶點(diǎn)（基因）網(wǎng)絡(luò)，通過WebGestalt數(shù)據(jù)庫進(jìn)行基因本體（GO）功能富集分析和基于京都基因與基因組百科全書（KEGG）通路富集分析，預(yù)測(cè)其作用機(jī)制。將主要有效成分和SARS-CoV-2 3CL水解酶、血管緊張素轉(zhuǎn)換酶II（ACE2）進(jìn)行分子對(duì)接。結(jié)果 化合物-靶點(diǎn)網(wǎng)絡(luò)主要包含126個(gè)化合物和相應(yīng)靶點(diǎn)266個(gè)，關(guān)鍵靶點(diǎn)涉及PTGS2、ESR1、PCP4、PPARG、HSP90AA1、NCOA2等。GO功能富集分析得到GO條目522個(gè)（P<0.05），其中生物過程（BP）條目12個(gè)、細(xì)胞組成（CC）條目20個(gè)、分子功能（MF）條目17個(gè)。KEGG通路富集篩選得到168條信號(hào)通路（P<0.05），涉及干擾素-γ信號(hào)傳導(dǎo)途徑、MAP激酶級(jí)聯(lián)反應(yīng)、T細(xì)胞活化、趨化因子和細(xì)胞因子信號(hào)通路介導(dǎo)的炎癥通路等。分子對(duì)接結(jié)果顯示木犀草素（luteolin）、槲皮素（quercetin）等核心化合物與COVID-19推薦用藥的親和力相似。結(jié)論 麻杏薏甘湯中的活性化合物可能是通過與3CL水解酶和ACE2結(jié)合作用于PTGS2、ESR1、PCP4、PPARG、HSP90AA1、NCOA2等靶點(diǎn)調(diào)節(jié)多條信號(hào)通路，從而發(fā)揮對(duì)COVID-19的治療作用。

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