目的 通過(guò)網(wǎng)絡(luò)藥理學(xué)和分子對(duì)接技術(shù)對(duì)厚樸排氣合劑治療慢性便秘的潛在作用機(jī)制進(jìn)行研究。方法 通過(guò)TCMSP數(shù)據(jù)庫(kù)及文獻(xiàn)補(bǔ)充獲得厚樸排氣合劑活性成分及作用靶點(diǎn)，OMIM、GeneCards、TTD、DrugBank數(shù)據(jù)庫(kù)檢索慢性便秘疾病靶點(diǎn)，將成分靶點(diǎn)及疾病靶點(diǎn)取交集后獲得潛在靶點(diǎn)。采用Metascape數(shù)據(jù)庫(kù)，以P<0.05為篩選條件，進(jìn)行基因本體（GO）功能及京都基因和基因組百科全書(shū)（KEGG）分析，并利用Autodock軟件對(duì)關(guān)鍵作用靶點(diǎn)和活性成分進(jìn)行分子對(duì)接。結(jié)果 共獲得56種活性成分，厚樸排氣合劑治療慢性便秘共有217個(gè)靶點(diǎn)，其中關(guān)鍵靶點(diǎn)為蛋白激酶B1（Akt1）、腫瘤蛋白p53（TP53）、白細(xì)胞介素-6（IL-6）、半胱氨酸蛋白水解酶3（CASP3）、血管內(nèi)皮生長(zhǎng)因子A （VEGFA）、轉(zhuǎn)錄因子AP-1（JUN）、白細(xì)胞介素-1B （IL-1B）、MYC、表皮生長(zhǎng)因子受體（EGFR）、絲裂原激活的蛋白激酶3（MAPK3）等。生物過(guò)程有5 880條富集結(jié)果，分子功能有1083條富集結(jié)果，細(xì)胞組成有540條富集結(jié)果；KEGG通路主要包括癌癥相關(guān)通路、磷脂酰肌醇3-激酶（PI3K）/Akt信號(hào)通路、細(xì)胞衰老等。分子對(duì)接顯示厚樸排氣合劑的主要活性成分與關(guān)鍵靶點(diǎn)具有良好的結(jié)合能力。結(jié)論 厚樸排氣合劑通過(guò)多途徑、多靶點(diǎn)、多通路治療慢性便秘，其機(jī)制與抑制炎癥反應(yīng)、抗衰老、調(diào)節(jié)平滑肌運(yùn)動(dòng)等有關(guān)。

Objective To study the potential mechanism of Houpo Paiqi Mixture in treatment of chronic constipation through network pharmacology and molecular docking techniques. Methods The active ingredients and their target were obtained through TCMSP database and literature supplement. OMIM, GeneCards, TTD, and DrugBank databases searched the disease targets of chronic constipation, and the potential targets were obtained after the intersection of the component targets and disease targets. Metascape database and P < 0.05 were used to analyze gene ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG), and Autodock software was used for molecular docking of key action targets and active ingredients. Results A total of 56 active ingredients were obtained, and there were 217 targets for the treatment of chronic constipation, among which the key targets were Akt1, TP53, IL-6, CASP3, VEGFA, JUN, IL-1B, MYC, EGFR, MAPK3, etc. There were 5 880 enrichment results for biological processes, 1 083 enrichment results for molecular functions, and 540 enrichment results for cell composition. KEGG pathway mainly includes cancer-related pathway, PI3K/Akt signaling pathway, and cell aging. Molecular docking showed that the main active components of Houpu exhaust mixture had good binding ability with key targets. Conclusion Houpo Paiqi Mixture can treat chronic constipation through multiple channels, multiple targets and multiple pathways, and its mechanism may be related to inhibiting inflammation, anti-aging and regulating smooth muscle movement.

R285

齊魯醫(yī)派中醫(yī)學(xué)術(shù)流派傳承項(xiàng)目（魯衛(wèi)函〔2022〕93號(hào)）；山東中醫(yī)藥大學(xué)附屬醫(yī)院“朝陽(yáng)人才”培育工程（省中人字〔2021〕26號(hào)）