目的 運(yùn)用網(wǎng)絡(luò)藥理和分子對(duì)接的方法探析厚樸三物湯治療便秘的有效成分、作用靶點(diǎn)、信號(hào)通路及分子機(jī)制。方法 運(yùn)用TCMSP數(shù)據(jù)庫平臺(tái)篩選厚樸三物湯中的有效成分、作用靶點(diǎn)；通過GeneCards、OMIM、TTD、PharmGkb、DrugBank數(shù)據(jù)庫搜集便秘相關(guān)靶點(diǎn)；利用Cytoscape 3.8.2軟件構(gòu)建“藥物成分–潛在作用靶點(diǎn)”網(wǎng)絡(luò)圖；再導(dǎo)入String數(shù)據(jù)庫構(gòu)建靶點(diǎn)蛋白質(zhì)相互作用（PPI）網(wǎng)絡(luò)圖。使用R語言對(duì)關(guān)鍵靶點(diǎn)進(jìn)行基因本體（GO）和京都基因與基因組百科全書（KEGG）富集分析。使用Autodock軟件進(jìn)行分子對(duì)接，進(jìn)一步驗(yàn)證化合物與靶點(diǎn)能在穩(wěn)定結(jié)合。結(jié)果 獲得厚樸三物湯治療便秘的相關(guān)活性成有分蘆薈大黃素、木犀草素、柚皮素等。經(jīng)過CytoNCA進(jìn)行拓?fù)浞治?，進(jìn)一步篩選其核心靶點(diǎn)有白細(xì)胞介素（IL）1B、血管內(nèi)皮生長因子（VEGFA）、絲裂原激活蛋白激酶3（MAPK3）、細(xì)胞周期蛋白D1（CCND1）、腫瘤蛋白P53（TP53）等。GO富集分析共得生物學(xué)過程（BP）2 008條、細(xì)胞組成（CC）67條、分子功能（MF）123條，KEGG通路有153條。分子對(duì)接結(jié)果表明，厚樸三物湯有效成分與其作用靶點(diǎn)穩(wěn)定結(jié)合。結(jié)論 厚樸三物湯是通過多條通路、多種成分、多個(gè)靶點(diǎn)治療便秘。

Objective To explore the effective components, targets, signaling pathways and molecular mechanisms of Houpo Sanwu Decoction in treatment of constipation by using network pharmacology and molecular docking methods. Methods TCMSP database platform was used to screen the effective components and target of Houpo Sanwu Decoction. Targets related to constipation were collected through GeneCards, OMIM, TTD, PharmGkb, and DrugBank databases. The network diagram of “drug ingredients–potential targets” was constructed using Cytoscape 3.8.2 software. The target protein interaction (PPI) network diagram was constructed by importing String database. The gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed for key targets using R language. Autodock software was used for molecular docking to further verify the stable binding between the compound and the target. Results The related activities of Houpo Sanwu Decoction on constipation were obtained, including aloe emodin, luteolin, and naringin. Topological analysis was performed by CytoNCA to further screen the core targets of interleukin (IL)-1B, vascular endothelial growth factor (VEGFA), mitogen activated protein kinase 3 (MAPK3), cyclin D1 (CCND1), tumor protein P53 (TP53), etc. GO enrichment analysis showed 2 008 biological processes (BP), 67 cell components (CC), 123 molecular functions (MF), and 153 KEGG pathways. The results of molecular docking showed that the active components of Houpo Sanwu Decoction combined stably with its target. Conclusion Houpo Sanwu Decoction is used to treat constipation through multiple pathways, multiple components and multiple targets.

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