目的 采用網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)探討兒脾醒顆粒治療小兒厭食癥的潛在作用機(jī)制。方法 通過檢索中藥系統(tǒng)藥理學(xué)數(shù)據(jù)庫與分析平臺（TCMSP）數(shù)據(jù)庫獲取兒脾醒顆粒的主要活性成分及對應(yīng)靶點(diǎn)；檢索GeneCards、OMIM、DrugBank、TTD數(shù)據(jù)庫得到小兒厭食癥相關(guān)靶點(diǎn)基因；取藥物靶點(diǎn)與疾病靶點(diǎn)的交集，得出兒脾醒顆粒治療小兒厭食癥的有效靶點(diǎn)并繪制Venn圖；運(yùn)用Cytoscape 3.9.0軟件構(gòu)建藥物與小兒厭食癥疾病靶點(diǎn)互作網(wǎng)絡(luò)圖；利用STRING數(shù)據(jù)庫繪制蛋白質(zhì)相互作用（PPI）的可視化網(wǎng)絡(luò)圖，并進(jìn)行網(wǎng)絡(luò)拓?fù)浞治?；通過Bioconductor數(shù)據(jù)庫和R語言對交集靶點(diǎn)進(jìn)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(yùn)用SYBYL-x2.0軟件實(shí)現(xiàn)分子對接驗(yàn)證。結(jié)果 獲得兒脾醒顆粒主要活性成分46個(gè)、藥物靶點(diǎn)蛋白236個(gè)；檢索小兒厭食癥疾病相關(guān)靶點(diǎn)共1 372個(gè)，活性成分與疾病交集靶點(diǎn)118個(gè)；發(fā)現(xiàn)兒脾醒顆粒通過作用于轉(zhuǎn)錄因子AP-1（JUN）、V-Rel網(wǎng)狀內(nèi)皮增生病毒癌基因同源物A（RELA）、腫瘤壞死因子（TNF）、白細(xì)胞介素（IL）、磷脂酰肌醇3-激酶/蛋白激酶（PI3K/Akt）等13個(gè)關(guān)鍵靶點(diǎn)發(fā)揮著治療小兒厭食癥的藥理作用；GO和KEGG富集分析結(jié)果顯示，潛在作用靶點(diǎn)涉及2 521條生物學(xué)功能、181條信號通路；分子對接結(jié)果顯示兒脾醒顆粒有效成分與多個(gè)疾病靶點(diǎn)蛋白具有較高結(jié)合力。結(jié)論 兒脾醒顆?？赡芡ㄟ^調(diào)節(jié)JUN、RELA、TNF、IL、PI3K/Akt等關(guān)鍵靶點(diǎn)發(fā)揮多成分-多靶點(diǎn)-多通路作用機(jī)制，為進(jìn)一步的機(jī)制研究及臨床廣泛應(yīng)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