目的 采用網(wǎng)絡(luò)藥理學(xué)與分子對接法探索藿香正氣口服液預(yù)防新型冠狀病毒肺炎（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（TCMSP）檢索藿香正氣口服液組方中蒼術(shù)、陳皮、厚樸、白芷、茯苓、大腹皮、半夏、甘草、廣藿香、紫蘇的化學(xué)成分和作用靶點。通過Uniprot數(shù)據(jù)庫查詢靶點對應(yīng)的基因，進而運用Cyoscape 3.7.2軟件構(gòu)建藥材-化合物-靶點（基因）網(wǎng)絡(luò)進行可視化，通過DAVID進行GO功能富集分析和KEGG通路富集分析，預(yù)測其作用機制，并通過Prism軟件及Omicshare數(shù)據(jù)庫繪制柱狀圖及氣泡圖進行可視化。結(jié)果 藥材-化合物-靶點網(wǎng)絡(luò)包含了10種藥材，123個化合物和相應(yīng)靶點基因257個，關(guān)鍵靶點基因涉及PTGS2、HSP90AB1、AR、CAMSAP2、PPARG、NOS2等。GO功能富集分析得到GO條目278個（P<0.05），其中生物過程（BP）條目178個，細胞組成（CC）條目36個，分子功能（MF）條目64個。KEGG通路富集分析篩選得到119條信號通路（P<0.05），涉及乙型肝炎、小細胞肺癌、非小細胞肺癌、膀胱癌、前列腺癌及T細胞受體通路等。分子對接結(jié)果顯示槲皮素、異鼠李素、葛花苷元、山柰酚、漢黃芩素、黃芩素等核心化合物與COVID-19推薦藥的親和力相似。其中以槲皮素、異鼠李素、葛花苷元3者親和力最強。結(jié)論 藿香正氣口服液中的化合物能通過與血管緊張素轉(zhuǎn)化酶II（ACE2）結(jié)合作用于PTGS2、HSP90AB1、AR、CAMSAP2等靶點調(diào)節(jié)多條信號通路，從而發(fā)揮對COVID-19的防治作用。

Objective To explore the active compounds of Huoxiang Zhengqi Oral Liquid for the treatment of coronavirus desease 2019 (COVID-19) by network pharmacology and molecular docking. Methods The chemical constituents and action targets of Atractylodes chinensis, Citrus reticulata, Magnolia officinalis, Angelica dahurica, Poria cocos, Areca catechu, Pinellia ternata, Glycyrrhiza uralensis, Pogostemon cablin and Perilla frutescens were retrieved from TCMSP. Uniprot database was used to search the corresponding genes of targets, then Cyoscape 3.7.2 software was used to construct the network of medicinal materials-compound-target (gene) for visualization; GO function enrichment analysis and KEGG pathway enrichment analysis were performed through DAVID to predict its mechanism of action, and histograms and bubble maps were plotted by Prism software and Omicshare database for visualization. Results The network of medicinal materials-compound-target contained 10 medicinal materials, 123 compounds and 257 corresponding target genes, and the key target genes involved PTGS2, HSP90AB1, AR, CAMSAP2, PPARG, NOS2, etc. GO functional enrichment analysis resulted in 278 GO entries (P<0.05), including 178 biological processes (BP) entries and 36 cellular component (CC) entries, and 64 molecular function (MF) entries. KEGG pathway enrichment analysis revealed that there were 119 (P<0.05) signaling pathways involving Hepatitis B, small cell lung cancer, non-small cell lung cancer, bladder cancer, prostate cancer and T cell receptor pathways. The results of molecular docking showed that the core compounds such as quercetin, isorhamnetin, irisolidone, kaempferol, wogonin, and baicalein were similar in affinity with the COVID-19 recommended medicine. Among them, quercetin, isorhamnetin and irisolidone had the strongest affinity. Conclusion The compounds in Huoxiang Zhengqi Oral Liquid can combine with angiotensin converting enzyme II (ACE2) binding to PTGS2, HSP90AB1, AR, CAMSAP2 and other targets to regulate multiple signaling pathways, thus exerting a preventive or therapeutic effect on COVID-19.

R285.5

2020年成都市龍泉驛區(qū)科技計劃項目（新型冠狀病毒感染的肺炎疫情防控專項）；四川省科學(xué)技術(shù)廳2020年省級科技計劃項目（20YYJC1839）