网络药理学联合GEO测序数据和分子对接探索大黄素治疗急性胰腺炎的作用机制  

Mechanism of emodin in treatment of acute pancreatitis by network pharmacology combined with GEO sequencing data and molecular docking

作　　者：邓弘扬 魏丰贤[1] 马尚贤 韩伟[1] 王满才[1] 徐小东[1] 张有成[1] DENG Hong-yang;WEI Feng-xian;MA Shang-xian;HAN Wei;WANG Man-cai;XU Xiao-dong;ZHANG You-cheng(Department of General Surgery,Lanzhou University Second Hospital,Lanzhou 730030,China)

机构地区：[1]兰州大学第二医院普通外科,甘肃兰州730030

出　　处：《现代药物与临床》2022年第6期1189-1195,共7页Drugs & Clinic

基　　金：国家自然科学基金资助项目(82060800);甘肃省自然科学基金资助项目(21JR7RA402);甘肃省青年科技基金计划项目(21JR1RA149,21JR1RA161,21JR11RA114);兰州大学第二医院萃英科技创新计划项目(CY2019-BJ02)。

摘　　要：目的利用网络药理学联合GEO测序数据、分子对接技术探索大黄素治疗急性胰腺炎的潜在作用机制。方法借助Pub Chem、SwissTargetPrediction、DrugBank、PharmMapper、TTD、CTD数据库获取大黄素作用靶点,通过GeneCards、OMIM、DrugBank、CTD数据库以及GSE194331数据集差异分析结果获取急性胰腺炎疾病靶点,二者取交集得到大黄素治疗急性胰腺炎靶点。使用String数据库和Cytoscape软件构建靶点蛋白互作网络,R软件ClusterProfiler包对靶点功能富集分析,Cytoscape的CytoNCA插件筛选核心靶点。使用PyMOL和Autodock软件进行分子对接和结果可视化。结果大黄素治疗急性胰腺炎的潜在作用靶点有246个,主要涉及脂质与动脉粥样硬化、P13K-AKT信号通路、Fox O信号通路、HIF-1信号通路以及IL-17信号通路等。其中20个核心靶点与大黄素均有结合潜力,CTNNB1、HIF1A和IL1B等9个靶点与大黄素有良好的结合潜力。结论大黄素通过多靶点、多通路发挥治疗急性胰腺炎的作用。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 Pub Chem,Swiss TargetPrediction,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.

关 键 词：大黄素 急性胰腺炎 网络药理学 GEO数据库 分子对接 靶点 

分 类 号：R285[医药卫生—中药学]