目的 通過網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)初探新加香薷飲治療新型冠狀病毒肺炎（COVID-19）的潛在活性成分、靶點(diǎn)、通路及分子機(jī)制。方法 從TCMSP數(shù)據(jù)庫和文獻(xiàn)挖掘收集新加香薷飲中的香薷、金銀花、連翹、厚樸和扁豆花的化學(xué)成分，以TCMSP數(shù)據(jù)庫和Swiss Target Prediction獲取靶點(diǎn)，輸入STRING數(shù)據(jù)庫獲取靶點(diǎn)對應(yīng)的標(biāo)準(zhǔn)基因名，運(yùn)用DAVID6.8進(jìn)行GO富集、KEGG通路富集和組織富集分析，采用Cytoscape 3.8.0和R語言作圖。從PDB數(shù)據(jù)庫下載新型冠狀病毒（SARS-CoV-2）3CL和ACE2的晶體結(jié)構(gòu)，利用AutoDock Vina、Pymol和Discovery Studio軟件進(jìn)行分子對接。結(jié)果 從新加香薷飲中獲得49個(gè)活性成分和321個(gè)靶點(diǎn)，發(fā)現(xiàn)了33條與治療COVID-19相關(guān)的通路，包括肺病相關(guān)通路、病毒相關(guān)通路以及炎癥-免疫相關(guān)通路，并發(fā)現(xiàn)了RELA、MAPK1、IL6、AKT1、MAPK8、TNF等6個(gè)基因可能與治療COVID-19密切相關(guān)。通過分子對接發(fā)現(xiàn)金圣草黃素、綠原酸、咖啡酸、厚樸酚、和厚樸酚、麝香草酚、香荊芥酚與SARS-CoV-2 3CL和ACE2具有較高的親和力。結(jié)論 中藥治療疾病是通過多組分、多靶點(diǎn)和多途徑共同的結(jié)果，新加香薷飲具有治療COVID-19的潛力。

Objective To explore the active ingredients, targets, pathways and molecular mechanism of Xinjia Xiangru Decoction in the possible treatment of new coronavirus pneumonia (COVID-19) through network pharmacology and molecular docking technology. Methods The chemical constituents of Moslae Herba, Lonicerae Japonicae Flos, Forsythiae Fructus, Magnoliae Officinalis Cortex, and Dolichos Lablab L in Xinjia Xiangru Decoction were collected from the TCMSP database and liberature,The targets was obtained from TCMSP database and Swiss Target Prediction, and then the STRING database were used to obtain the standard gene name corresponding to the target, DAVID 6.8 was used for GO enrichment, KEGG pathway enrichment and Tissue enrichment analysis,The Cytoscape 3.8.0 and R language were used for drawing. The crystal structures of SARS-CoV-2 3CL and ACE2 were downloaded from the PDB database, and molecular docking was performed using AutoDock Vina, Pymol, and Discovery Studio software. Results 49 active ingredients and 321 targets were obtained from Xinjia Xiangru Decoction. and 33 pathways related to the treatment of COVID-19 were found, including pulmonary disease related pathways, virus related pathways and inflammation-immune related pathways, and found that RELA, MAPK1, IL6, AKT1, MAPK8 and TNF may be crucial for the treatment of COVID-19. it was found that Chrysoeriol, Chlorogenic acid, Caffeic acid, Magnolol, Honokiol, Thymol and Carvacrol had higher affinity with SARS-CoV-2 3CL and ACE2. Conclusion Traditional Chinese medicine treats diseases through the common results of multiple components, multiple targets, and multiple pathways. The above studies have shown that Xinjia Xiangru Decoction has the potence to treat COVID-19.

國家重點(diǎn)研發(fā)計(jì)劃（NO.2018YFC1708203）；河北中醫(yī)學(xué)院博士基金項(xiàng)目（BSZ2018012）；河北省中醫(yī)藥管理局科研計(jì)劃項(xiàng)目（2019082）