基于网络药理学及分子对接探讨马齿苋治疗腹泻型肠易激综合征靶点分析  

Target Analysis of Portulaca Oleracea Linn in the Treatment of Diarrhea-irritable Bowel Syndrome Based on Network Pharmacology and Molecular Docking

作　　者：杨阳 曹俊阳 周协琛 李涛 李炎 赵蕊[1] Yang Yang;Cao Junyang;Zhou Xiechen;Li Tao;Li Yan;Zhao Rui(Heilongjiang Bayi Agricultural University,Daqing163319)

机构地区：[1]黑龙江八一农垦大学,大庆163319

出　　处：《黑龙江八一农垦大学学报》2023年第4期87-95,118,共10页journal of heilongjiang bayi agricultural university

基　　金：国家自然科学基金(No.31772789);黑龙江八一农垦大学研究生创新项目(YJSCX2021-Y103)。

摘　　要：通过网络药理学及分子对接技术分析马齿苋(Portulaca oleracea Linn,POL)治疗腹泻型肠易激综合征(diarrheal-irritable bowel syndrome,IBS-D)的作用机制。利用TCMSP数据库筛选POL活性成分并查找所选活性成分的相关靶点。在CTD、GeneCard数据库收集IBS-D的疾病靶点,使用Venny在线工具将POL活性成分靶点与IBS-D靶点映射取交集。通过String数据库构建交集靶点PPI网络并使用Cytoscape软件的Cytohubba插件挖掘POL抗IBS-D的核心基因。利用DAVID数据库和Cytoscape中clueGO插件进行基因本体论(Gene ontology,GO)分析和京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)分析,探究POL治疗IBS-D核心基因的生物学功能和信号通路。使用AMDOCK软件计算分子对接结合能并通过Pymol对分子对接结果进行可视化分析。结果表明POL活性成分共10个,对应靶点共194个,其中与IBS-D相关的共68个。拓扑学分析后得到TNF、IL-4、CXCL8等10个POL治疗IBS-D的核心靶点。核心靶点GO富集分析显示POL治疗IBS-D共涉及生物过程111项,细胞组分4项,分子功能8项。核心靶点KEGG富集分析结果表明,POL干预IBS-D主要与NLR、NF-κB、IL-17等信号通路有关。分子对接结果表明,RELA、JUN、IL-10可能是POL治疗IBS-D的关键靶点。综上,POL可能是IBS-D的潜在治疗剂,主要通过影响炎性反应、细胞因子-细胞因子受体相互作用、肠道免疫等方面发挥作用。To investigate the mechanism of Portulaca oleracea Linn(POL)on diarrheal-irritable bowel syndrome(IBS-D)through network pharmacology and molecular docking technology.TCMSP database was used to screen the active ingredients of POL and found the relevant targets of the selected active ingredients.The disease targets of IBS-D were collected in CTD and GeneCard databases.The mapping of POL-related targets with disease-related targets was done by Venny.PPI network of intersection targets was constructed by STRING database and analyzed by Cytohubba,the plug-in used by Cytoscape software to identify the core genes of POL against IBS-D.KEGG pathway and GO enrichment analysis of the core targets were performed by DAVID database and the clueGO plug-in of Cytoscape.The molecular docking energy was calculated by AMDOCK software and visualized by Pymol.POL has 10 active ingredients,which correspond to a total of 194 targets,of which 68 were related to IBS-D.Topological analysis results showed that 10 genes including TNF,IL-4,CXCL8 were the core targets of POL in the treatment of IBS-D.The core targets GO enrichment analysis showed that POL treatment of IBS-D involved 111 biological processes,4 cellular components,and 8 molecular functions.KEGG analysis showed that these core targets were particularly enriched in NLR,NF-κB,and IL-17 signaling pathway.Molecular docking results revealed that POL had a good potential to bind to the target genes RELA,JUN and IL-10.In conclusion,POL might be a potential therapeutic agent for IBS-D,and the mechanism was related to affecting inflammatory response,cytokinecytokine receptor interaction and intestinal immunity.

关 键 词：马齿苋 腹泻型肠易激综合征 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]