目的 利用網(wǎng)絡(luò)藥理學(xué)聯(lián)合GEO測序數(shù)據(jù)、分子對接技術(shù)探索大黃素治療急性胰腺炎的潛在作用機(jī)制。方法 借助PubChem、SwissTargetPrediction、DrugBank、PharmMapper、TTD、CTD數(shù)據(jù)庫獲取大黃素作用靶點(diǎn)，通過GeneCards、OMIM、DrugBank、CTD數(shù)據(jù)庫以及GSE194331數(shù)據(jù)集差異分析結(jié)果獲取急性胰腺炎疾病靶點(diǎn)，二者取交集得到大黃素治療急性胰腺炎靶點(diǎn)。使用String數(shù)據(jù)庫和Cytoscape軟件構(gòu)建靶點(diǎn)蛋白互作網(wǎng)絡(luò)，R軟件ClusterProfiler包對靶點(diǎn)功能富集分析，Cytoscape的CytoNCA插件篩選核心靶點(diǎn)。使用PyMOL和Autodock軟件進(jìn)行分子對接和結(jié)果可視化。結(jié)果 大黃素治療急性胰腺炎的潛在作用靶點(diǎn)有246個，主要涉及脂質(zhì)與動脈粥樣硬化、P13K-AKT信號通路、FoxO信號通路、HIF-1信號通路以及IL-17信號通路等。其中20個核心靶點(diǎn)與大黃素均有結(jié)合潛力，CTNNB1、HIF1A和IL1B等9個靶點(diǎn)與大黃素有良好的結(jié)合潛力。結(jié)論 大黃素通過多靶點(diǎn)、多通路發(fā)揮治療急性胰腺炎的作用。

Objective To explore the potential mechanism of emodin in treatment of acute pancreatitis by network pharmacology, GEO sequencing data, and molecular docking. Method Emodin targets were obtained from PubChem, SwissTargetPrediction, DrugBank, PharmMapper, TTD, and CTD databases. The disease targets of acute pancreatitis were obtained from GeneCards, OMIM, DrugBank, CTD, and GSE194331 data sets. The intersection of the two data sets was used to obtain emodin targets for acute pancreatitis. The target protein interaction network was constructed using String database and Cytoscape software, R software ClusterProfiler package was used for target enrichment analysis, and Cytoscape CytoNCA plug-in was used to screen core targets. Molecular docking and result visualization were performed using PyMOL and Autodock software. Results There are 246 potential targets of emodin in treatment of acute pancreatitis, mainly involving lipids and atherosclerosis, P13K-Akt signaling pathway, FoxO signaling pathway, HIF-1 signaling pathway and IL-17 signaling pathway. Among them, 20 core targets showed good binding potential with emodin, and 9 targets including CTNNB1, HIF1A and IL1B showed good binding potential with emodin. Conclusion Emodin plays a role in treatment of acute pancreatitis through multi-target and multi-pathway.

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國家自然科學(xué)基金資助項(xiàng)目（82060800）；甘肅省自然科學(xué)基金資助項(xiàng)目（21JR7RA402）；甘肅省青年科技基金計(jì)劃項(xiàng)目（21JR1RA149，21JR1RA161，21JR11RA114）；蘭州大學(xué)第二醫(yī)院萃英科技創(chuàng)新計(jì)劃項(xiàng)目（CY2019-BJ02）