基于网络药理学及分子对接技术探讨角茴香防治肝炎的作用机制  

Mechanism of Hypecoum Erectum L.in Prevention of Hepatitis Based on Network Pharmacology and Molecular Docking

作　　者：白浩 杜燕[1] 杨美青[1] Bai Hao;Du Yan;Yang Meiqing(Baotou Medical College,Inner Mongolia,Baotou 014000,China)

机构地区：[1]包头医学院,内蒙古包头014000

出　　处：《广东化工》2023年第19期38-41,共4页Guangdong Chemical Industry

基　　金：内蒙古自然科学基金面上项目(2020MS08005)。

摘　　要：目的:利用网络药理学和分子对接技术研究角茴香治疗肝炎的核心成分和相关靶点以及作用机制。方法:本研究通过文献和HERB、Swiss Target Prediction和UniProt平台筛选角茴香的活性成分和作用靶点,利用GeneCards、OMIM和DisGeNET数据库搜集肝炎相关靶点,取交集获取角茴香防治肝炎的潜在作用靶点,进行KEGG通路和GO功能富集分析。采用Cytoscape 3.9.1软件构建蛋白相互作用(PPI)图,利用AutoDock Vina软件对核心成分和靶点进行分子对接验证。结果:角茴香10个有效成分的候选作用靶点有313个,肝炎相关靶点2853个。其中直立角茴香碱、别隐品碱和原阿片碱等是角茴香治疗肝炎的核心成分,核心作用靶点包括GAPDH、SRC和CASP3等,分子对接结果显示核心靶点与关键成分结合良好。结论:角茴香核心活性成分通过调控核心靶点,参与细胞凋亡和抑制炎症反应等过程,结合PI3K-Akt、ErbB和FoxO等信号通路来发挥治疗肝炎的作用。Objective:Using network pharmacology and molecular docking technology to study the targets and related target genes of Hypecoum erectum L.in the treatment of hepatitis.Methods:In this study,the pharmacological components and targets of H.erectum were screened by literature and HERB,Swiss Target Prediction and UniProt platforms.GeneCards,OMIM and DisGeNET databases were used to collect hepatitis-related target genes.The intersection was used to obtain the potential targets of H.erectum for the prevention and treatment of hepatitis.KEGG pathway and GO functional enrichment analysis were performed.Cytoscape 3.9.1 software was used to construct the protein-protein interaction(PPI)network,and AutoDock Vina software was used to verify the molecular docking of key components and core targets.Results:There were 313 candidate targets and 2853 hepatitis-related targets of 10 active components of H.erectum.Among them,hyperectine,allocryptopine and protopine may be the core components of H.erectum in the treatment of hepatitis,and the core targets include GAPDH and CASP3.Molecular docking results showed that the core target was well combined with the key components.Conclusion:The core components of H.erectum play a role in the treatment of hepatitis by regulating key targets,participating in apoptosis,inhibiting inflammatory response and other processes,combined with PI3K-Akt,ErbB and FoxO signaling pathways.

关 键 词：肝炎 角茴香 异喹啉生物碱 网络药理学 分子对接 作用机制 

分 类 号：R9[医药卫生—药学]