枫香脂干预类风湿关节炎机制的分子对接研究

Mechanism of Resina Liquidambaris intervention in rheumatoid arthritis based on molecular docking

通过网络药理学和分子对接研究枫香脂治疗类风湿关节炎(RA)的作用机制。在TCMID平台及相关文献,通过筛选得到枫香脂有效活性成分13种,从相关数据库查找到活性成分治疗RA靶点有27个。构建"成分-靶点"、"靶点相互作用"网络,利用Metascape平台进行基因通路的富集分析,结果显示枫香脂治疗RA,主要通过调控MAPK14、PTGS2等靶点以及白介素-2相关的信号通路、MAPK信号通路等对RA发挥治疗作用。采用LeDock对成分与靶点进行分子对接后,M19与CTSK、G6PD、MAPK14、PTGS2,M8与G6PD、MAPK14,M6与PTGS2,M23与PTGS2之间docking值较高。枫香脂对RA的治疗,体现了蒙药多成分、多靶点、多途径的特点。

To investigate the mechanism of Resina Liquidambaris in the treatment of RA based on network pharmacology and molecular docking.According to TCMID platform and related literature,13 kinds of effective active ingredients of Resina Liquidambaris were required,and 27 target of active ingredients for RA treatment was searched from SwissTargetPrediction,TTD,NHGRI,GWAS database."Component-target network"and"target interaction network"was constructed based on Gephi software,which showed that Resina Liquidambaris play a role in the treatment of RA by acting on MAPK14,PTGS2 and other targets.Metascape was used for enrichment analysis of gene pathway.The results showed that Resina Liquidambaris play a role in the treatment of RA by acting on interleukin-2 related signal pathway and MAPK signal pathway,etc.After molecular docking of components and targets with LeDock,the higher docking scores are docking of M19 and CTSK,G6PD,MAPK14,PTGS2,M8 and G6PD,MAPK14,M6 and PTGS2,M23 and PTGS2.Therapeutic effect of Resina Liquidambaris on RA showed the characteristics of traditional Mongolian medicine as multi-components,multi-targets,and multi-pathways.