目的 通過(guò)網(wǎng)絡(luò)藥理學(xué)及分子對(duì)接技術(shù)探尋復(fù)方一枝蒿顆粒治療新型冠狀病毒肺炎的作用機(jī)制。方法 應(yīng)用TCMSP數(shù)據(jù)庫(kù)、BATMAN-TCM數(shù)據(jù)庫(kù)及文獻(xiàn)收集復(fù)方一枝蒿顆粒活性成分及潛在靶點(diǎn)。通過(guò)TTD、GeneCards和OMMI數(shù)據(jù)庫(kù)檢索新型冠狀病毒肺炎相關(guān)的靶點(diǎn)。將復(fù)方一枝蒿顆粒藥物靶點(diǎn)和新型冠狀病毒肺炎相關(guān)基因取交集，使用String數(shù)據(jù)庫(kù)構(gòu)建靶蛋白相互作用（PPI）網(wǎng)絡(luò)。通過(guò)Cytoscape構(gòu)建“藥物–活性成分–靶點(diǎn)基因–疾病”網(wǎng)絡(luò)。對(duì)交集靶點(diǎn)進(jìn)行GO功能、KEGG通路富集分析。利用Autodock_vina軟件對(duì)活性成分和靶點(diǎn)進(jìn)行分子對(duì)接。結(jié)果 共篩選92個(gè)活性成分，1 627個(gè)靶點(diǎn)，新型冠狀病毒肺炎疾病靶點(diǎn)464個(gè)，兩者取交集篩選出87個(gè)潛在靶點(diǎn)。GO功能富集得到2 040個(gè)條目（P＜0.05），與病毒過(guò)程、參與共生相互作用的生物過(guò)程、活性氧代謝過(guò)程的調(diào)節(jié)、與宿主相互作用的生物過(guò)程、病毒生命周期、炎癥反應(yīng)的調(diào)節(jié)等生物學(xué)過(guò)程有關(guān)。KEGG通路分析共得到150條通路，與新冠肺炎密切相關(guān)的有人巨細(xì)胞病毒感染、結(jié)核、COVID-19、IL-17信號(hào)通路等。分子對(duì)接結(jié)果證實(shí)，篩選的靶點(diǎn)受體蛋白與活性成分可以較好地結(jié)合。結(jié)論 復(fù)方一枝蒿顆?？赏ㄟ^(guò)多組分、多靶點(diǎn)和多途徑的方式對(duì)新型冠狀病毒肺炎產(chǎn)生治療作用。

Objective To explore the potential molecular mechanism of Compound Yizhihao Granules in treatment of coronavirus disease 2019 (COVID-19) through network pharmacology and molecular docking technology. Methods The active ingredients and potential targets of Compound Yizhihao Granules were collected by applying TCMSP, BATMAN-TCM databases, and literature mining. COVID-19-related genes were collected through TTD, GeneCards, and OMMI. The intersection between the drug target of Compound Yizhihao Granules and the genes related to COVID-19 was selected, and the target protein interaction (PPI) network was constructed using String database. Through Cytoscape, a network of "drug-active ingredient-target gene-disease" was constructed. GO function and KEGG pathway enrichment analysis were performed on the intersection targets. Autodock_vina software was used for molecular docking of active ingredients and targets. A total of 92 active ingredients, 1 783 targets, and 464 COVID-19 targets were screened, and 87 potential targets were screened from the intersection of the two. 2 040 items were enriched by GO function (P < 0.05), which were related to viral processes, biological processes involved in symbiotic interactions, regulation of active oxygen metabolism, biological processes interacting with host, viral life cycle, regulation of inflammatory response and other biological processes. KEGG pathway analysis revealed a total of 150 pathways, including human cytomegalovirus infection, tuberculosis, coronavirus disease COVID-19 and IL-17 signaling pathways closely related to COVID-19. The molecular docking results confirmed that the target receptor protein could bind to the active ingredient well. Conclusion Compound Yizhihao Granules may have therapeutic effects on COVID-19 through multi-component, multi-target and multi-pathway approaches.

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