大陷胸汤治疗急性胰腺炎的网络药理学和分子对接研究  

Network pharmacology and molecular docking of daxianxiong decoction in treating acute pancreatitis

作　　者：吴锦萍 余娜 陈晓碟 李佳丽 史原则 赵学敏 舒茂 林治华 WU Jinping;YU Na;CHEN Xiaodie;LI Jiali;SHI Yuanze;ZHAO Xuemin;SHU Mao;LIN Zhihua(Department of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)

机构地区：[1]重庆理工大学药学与生物工程学院,400054

出　　处：《免疫学杂志》2022年第9期737-744,752,共9页Immunological Journal

基　　金：重庆市教育委员会科学技术研究项目(KJZDK201801102)。

摘　　要：目的研究大陷胸汤治疗急性胰腺炎(acute pancreatitis,AP)的潜在作用机制。方法利用数据库检索大陷胸汤的中药成分、对应的靶点以及与AP相关的靶点,并且得到大陷胸汤和AP的交集靶点。构建蛋白质相互作用(protein-protein interaction,PPI)网络和“大陷胸汤-中药成分-潜在靶点-AP”网络,得到关键靶点和关键中药成分。对交集靶点进行KEGG分析和GO分析,最后进行分子对接。结果最终共得到88个大陷胸汤与AP的交集靶点,TNF、STAT3和TP53等关键靶点,以及芦荟大黄素和β-谷甾醇等关键中药成分。通过分子对接发现关键中药成分与关键靶点之间的结合活性良好。MAPK、AGERAGE及HIF-1等信号通路在治疗AP的过程中发挥着重要作用。结论结果表明大陷胸汤的中药成分可以通过调节相关通路与靶点起到治疗AP的作用。The purpose of this study is to investigate the potential mechanism of Daxianxiong decoction in the treatment of acute pancreatitis(AP).Databases was used to search the traditional Chinese medicine ingredients of Daxianxiong decoction,its corresponding targets and related AP targets,while the intersection targets of Daxianxiong decoction and AP were also obtained.The protein-protein interaction(PPI)network and the network of“Daxianxiong decoction-traditional Chinese medicine ingredients-potential targets-AP”were constructed to obtain the key targets and key Chinese medicine ingredients.KEGG analysis and GO analysis were performed on the intersection targets.Finally,molecular docking was performed.The study obtained 88 intersection targets of Daxianxiong decoction and AP,including key targets such as TNF,STAT3 and TP53,and key Chinese medicine ingredients such as aloeemodin and beta-sitosterol.Molecular docking showed that the binding activity between the key Chinese medicine ingredients and the key targets was relatively good.MAPK,AGE-RAGE,HIF-1 and other signaling pathways played significant roles in the treatment of AP.The results show that traditional Chinese medicine ingredients of Daxianxiong decoction could play a role in the treatment of AP by regulating related pathways and targets.

关 键 词：急性胰腺炎 大陷胸汤 网络药理学 分子对接 

分 类 号：R285.5[医药卫生—中药学]