目的 基于網(wǎng)絡(luò)藥理學(xué)和分子對接探究蒼耳子散治療過敏性鼻炎的作用機(jī)制。方法 利用TCMSP、GeneCards、OMIM數(shù)據(jù)庫篩選出蒼耳子散治療過敏性鼻炎的潛在作用靶點(diǎn);運(yùn)用Cytoscape 3.7.1軟件構(gòu)建蒼耳子散-活性成分-靶點(diǎn)網(wǎng)絡(luò),并篩選出蒼耳子散治療過敏性鼻炎的核心成分;將蒼耳子散治療過敏性鼻炎的潛在作用靶點(diǎn)導(dǎo)入STRING平臺,通過通過Cytoscape 3.7.1軟件構(gòu)建蛋白相互作用(PPI)網(wǎng)絡(luò),并篩選出核心靶點(diǎn)。使用DAVID數(shù)據(jù)庫對蒼耳子散治療過敏性鼻炎的潛在作用靶點(diǎn)進(jìn)行基因本體論(GO)功能富集分析和京都基因與基因組百科全書(KEGG)通路富集分析。利用AutoDock Vina 1.1.2軟件對關(guān)鍵成分與關(guān)鍵靶點(diǎn)進(jìn)行分子對接。結(jié)果 共收集蒼耳子散的活性成分62個(gè),蒼耳子散與過敏性鼻炎的共同靶點(diǎn)214個(gè),其中絲裂原活化蛋白激酶3(MAPK3)、信號傳導(dǎo)與轉(zhuǎn)錄激活因子3(STAT3)、蘇氨酸蛋白激酶(AKT1)等可能為治療過敏性鼻炎的關(guān)鍵靶點(diǎn)。通過GO富集分析得到蒼耳子散治療過敏性鼻炎的作用基因靶點(diǎn)參與622個(gè)生物學(xué)過程、62個(gè)細(xì)胞成分、152個(gè)分子功能;KEGG分析得到162條通路,主要與免疫反應(yīng)、細(xì)胞調(diào)控和受體等相關(guān)通路有關(guān)。分子對接證實(shí)核心靶點(diǎn)STAT3、MAPK3能自發(fā)地與關(guān)鍵成分芫花素、亞油酸乙酯等結(jié)合。結(jié)論 蒼耳子散主要通過芫花素、亞油酸乙酯等與STAT3、MAPK3的結(jié)合來參與免疫、炎癥相關(guān)信號通路和生物細(xì)胞過程的調(diào)節(jié),最終起到治療過敏性鼻炎的作用。

Objective To explore the Mechanism of Cangerzi Powder in treatment of allergic rhinitis based on network pharmacology and molecular docking. Methods TCMSP, Gene Cards and OMIM database were used to screen out the common targets of Cangerzi Powder and allergic rhinitis, so as to obtain the potential targets of Cangerzi Powder in treatment of allergic rhinitis. Potential targets of Cangerzi Powder in treatment of allergic rhinitis were introduced into the STRING platform, and core targets were selected by constructing the protein interaction (PPI) network through Cytoscape 3.7.1 software. DAVID database was used for gene ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of potential targets of Cangerzi Powder in treatment of allergic rhinitis. AutoDock Vina 1.1.2 software was used for molecular docking of key components and key targets. Results A total of 62 active ingredients of Cangerzi Powder were collected, and 214 common targets of Cangerzi Powder and allergic rhinitis were identified, among which MAPK3, STAT3, and AKT1 may be the key targets for the treatment of allergic rhinitis. Through GO enrichment analysis, it was found that the gene targets of Cangerzi Powder in treatment of allergic rhinitis were involved in 622 biological processes, 62 cellular components, and 152 molecular functions. KEGG analysis obtained 162 pathways, mainly related to immune response, cell regulation and receptors, and other related pathways. Molecular docking confirmed that the core targets STAT3 and MAPK3 could spontaneously bind to key components such as genkwanin and mandenol. Conclusion Cangerzi Powder mainly combines genkwanin and mandenol with STAT3 and MAPK3 to participate in the regulation of immune and inflammation-related signaling pathways and biological cell processes, and finally plays a role in the treatment of allergic rhinitis.

R987

甘肅省科技重點(diǎn)研發(fā)計(jì)劃項(xiàng)目(21YF5FA109)