摘要
目的采用网络药理学方法和分子对接探索白芍-防风治疗溃疡性结肠炎的作用机制。方法借助中药系统药理学分析平台(TCMSP)检索白芍-防风活性成分及作用靶点;利用GeneCards、OMIM、TTD数据库检索疾病相关基因,以Uniprot数据库对相关基因标准化;运用Cytoscape软件构建药物-活性成分-靶点-疾病网络图;用STRING数据分析蛋白相互作用(PPI);应用DAVID数据库对关键靶基因进行GO与KEGG富集分析;用AutoDock和Pymol将核心有效成分β-谷甾醇、山柰酚、汉黄芩素与关键靶标进行分子对接。结果白芍-防风药对共筛选出33种活性成分,潜在的药物靶标108个,与UC的交集靶点54个。其中山柰酚与UC交集基因数目27个、汉黄芩素27个、β-谷甾醇11个。白芍-防风药对与UC交集的核心靶点26个,主要作用于AKT1、IL6、TP53、MAPK8等基因,涉及NF-κB信号通路、PI3K-Ak信号通路和MAPK信号通路。结论白芍-防风可能通过山柰酚、β-谷甾醇和汉黄芩素等活性成分作用于多个炎症和免疫相关的分子靶点和信号通路治疗UC。
Objective To explore the mechanism of Paeoniae Radix Alba(PRA)and Saposhnikovia Divaricate Schischk(SDS)in the treatment of ulcerative colitis(UC)based on network pharmacology and molecular docking.Methods The active constituents and targets of PRA and SDS were screened using traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP).GeneCards,OMIM and TTD databases were used to retrieve UC related genes.The Uniprot database was used to standardize the names of the targets of the active ingredients.Cytoscape software was used to construct compound-target-disease network.Protein-protein interaction(PPI)was analyzed by STRING database.GO and KEGG enrichment analysis of the key target genes were conducted by DAVID database.The core active components including Sitosteryl-3-O-glucoside,kaempferol and wogonin were docked with the key targets using Autodock and PyMol.Results A total of 33 active components and 108 potential drug targets were obtained.There were 54 intersection targets with UC.The number of confluence genes between kaempferol and UC was 27,the number between baicalein and UC was 27 and forβ-sitosterol the number was 11.There are 26 core targets of PRA and SDS on the intersection genes with UC,they mainly act on the genes of AKT1,IL6,TP53,and MAPK8,and mainly involved in NF-κB signaling pathway,PI3K-AK signaling pathway and MAPK signaling pathway.Conclusions The effect of PRA and SDS in the treatment of UC may be related to the regulation of various inflammatory and immune-related targets and signaling pathways through the active ingredients such as kaempferol,β-sitosterol and wogonin.
作者
樊馨悦
李瑜宁
檀小芬
陈凤
马克龙
Fan Xinyue;Li Yuning;Tan Xiaofen;Chen Feng;Ma Kelong(School of integrated Chinese and western medicine/school of life science,Anhui University of Chinese Medicine,Hefei,Anhui,230012,China;Anhui academy of Chinese medicine,Institute of integrated Chinese and western medicine,Hefei,Anhui,230012,China)
出处
《齐齐哈尔医学院学报》
2022年第21期2001-2008,共8页
Journal of Qiqihar Medical University
基金
安徽省自然科学基金面上项目(2108085MH315)
安徽省高校优秀青年人才支持计划项目(gxyq2019030)
安徽中医药大学高层次人才启动项目(2022rczd006)。
关键词
溃疡性结肠炎
网络药理学
分子对接
白芍
防风
Ulcerative colitis
Network pharmacology
Molecualr docking
Paeoniae Radix Alba
Saposhnikovia Divaricate Schischk
