目的 采用網絡藥理學和分子對接技術探討兒脾醒顆粒治療小兒厭食癥的潛在作用機制。方法 通過檢索中藥系統(tǒng)藥理學數(shù)據庫與分析平臺（TCMSP）數(shù)據庫獲取兒脾醒顆粒的主要活性成分及對應靶點；檢索GeneCards、OMIM、DrugBank、TTD數(shù)據庫得到小兒厭食癥相關靶點基因；取藥物靶點與疾病靶點的交集，得出兒脾醒顆粒治療小兒厭食癥的有效靶點并繪制Venn圖；運用Cytoscape 3.9.0軟件構建藥物與小兒厭食癥疾病靶點互作網絡圖；利用STRING數(shù)據庫繪制蛋白質相互作用（PPI）的可視化網絡圖，并進行網絡拓撲分析；通過Bioconductor數(shù)據庫和R語言對交集靶點進行基因本體（GO）分析和京都基因與基因組百科全書（KEGG）通路富集分析，了解兒脾醒顆粒治療小兒厭食癥可能的生物過程及通路；最后運用SYBYL-x2.0軟件實現(xiàn)分子對接驗證。結果 獲得兒脾醒顆粒主要活性成分46個、藥物靶點蛋白236個；檢索小兒厭食癥疾病相關靶點共1 372個，活性成分與疾病交集靶點118個；發(fā)現(xiàn)兒脾醒顆粒通過作用于轉錄因子AP-1（JUN）、V-Rel網狀內皮增生病毒癌基因同源物A（RELA）、腫瘤壞死因子（TNF）、白細胞介素（IL）、磷脂酰肌醇3-激酶/蛋白激酶（PI3K/Akt）等13個關鍵靶點發(fā)揮著治療小兒厭食癥的藥理作用；GO和KEGG富集分析結果顯示，潛在作用靶點涉及2 521條生物學功能、181條信號通路；分子對接結果顯示兒脾醒顆粒有效成分與多個疾病靶點蛋白具有較高結合力。結論 兒脾醒顆?？赡芡ㄟ^調節(jié)JUN、RELA、TNF、IL、PI3K/Akt等關鍵靶點發(fā)揮多成分-多靶點-多通路作用機制，為進一步的機制研究及臨床廣泛應用提供參考。

Objective To explore the potential mechanism of Erpixing Granules in treatment of infantile infantile anorexia by using network pharmacology and molecular docking. Methods The active components and corresponding targets in Erpixing Granules were retrieved from the TCMSP database. Infantile anorexia related target genes were obtained by searching GeneCards, OMIM, DrugBank, and TTD databases. The drug target and the disease target were intersected to obtain the effective targets of Erpixing Granules in treatment of infantile anorexia, and the drug disease Venn diagram was drawn. Cytoscape 3.9.0 software was used to construct a network diagram of drug-disease target interaction. The protein-protein interaction (PPI) network was constructed by using STRING database, and the network topology was analyzed. Through Bioconductor database and R language, GO and KEGG enrichment analysis of relevant targets were conducted to understand the possible biological processes and pathways of Erpixing Granules in reatment of infantile anorexia. Finally, molecular docking verification is carried out by using SYBYL-x2.0 software. Results 46 Active components and 236 drug targets of Epixing Granules were screened. A total of 1 372 targets related to anorexia were retrieved, and 118 targets were common between active ingredients and diseases. 13 Key targets such as JUN, RELA, TNF, IL, and PI3K-Akt were found to play an important role in treatment of infantile anorexia with Erpixing Granules. GO and KEGG enrichment analysis showed that 2 521 biological functions and 181 signaling pathways were involved in the potential targets. The results of molecular docking showed that the active compounds of Erpixing Granules had high binding ability to several key disease targets. Conclusion Erpixing Granules may play a multi-component, multi-target and multi-pathway mechanism by regulating JUN, RELA, TNF, IL, PI3K-Akt and other key targets, which provides reference for further mechanism research and clinical application.

R985