基于网络药理学及分子对接探讨崖爬藤属植物治疗类风湿性关节炎作用

Therapeutic Effect of Tetrastigma Plants on Rheumatoid Arthritis was Analyzed Based on Network Pharmacology and Molecular Docking

目的基于网络药理学及分子对接探讨崖爬藤属植物治疗类风湿性关节炎(Rheumatoid arthritis)的潜在作用机制。方法将崖爬藤属植物化学成分进行整理,通过TCMSP数据库筛选崖爬藤属植物的有效活性成分及作用靶点,结合GeneCards、DisGeNET数据库检索类风湿性关节炎疾病相关靶点,构建崖爬藤属植物“成分-靶点-疾病”网络,通过PPI网络删选出关键靶点,采用DAVID数据库进行GO和KEGG富集分析,最后用AutoDock 4.2.6软件将崖爬藤属主要活性成分与核心靶点进行分子对接验证。结果初步筛选槲皮素、山奈酚、木犀草素、川陈皮素、异鼠李素5个主要活性成分;通过PPI网络拓扑分析获得10个核心靶点;对上述靶点进行富集分析,发现崖爬藤属植物治疗RA的主要通路有乙型肝炎通路、癌症通路、卡波西肉瘤相关疱疹病毒感染等信号通路。分子对接结果显示主要活性成分与核心靶点之间具有一定的结合活性。结论说明崖爬藤属植物通过多成分、多靶点、多通路从而发挥治疗类风湿性关节炎的作用。

OBJECTIVE Based on network pharmacology and molecular docking,to explore the potential mechanism of Paederia plants in the treatment of rheumatoid arthritis(RA).METHODS The chemical constituents of the plants of the Tetrastigma were sorted out,and the effective active ingredients and targets of the plants of the Tetrastigma were screened through the TCMSP database.Combined with the GeneCards and DisGeNET databases,the targets related to rheumatoid arthritis were searched,and the‘component-target-disease’network of the plants of the Tetrastigma was constructed.The key targets were deleted through the PPI network,and the GO and KEGG enrichment analysis was performed using the DAVID database.Finally,the main active ingredients of the Tetrastigma were verified by molecular docking with the core targets using AutoDock 4.2.6 software.RESULTS Five main active components of quercetin,kaempferol,luteolin,nobiletin and isorhamnetin were preliminarily screened.Ten core targets were obtained by PPI network topology analysis.Enrichment analysis of the above targets showed that the main pathways for the treatment of RA were hepatitis B pathway,cancer pathway,Kaposi′s sarcoma-associated herpesvirus infection and other signaling pathways.The results of molecular docking showed that there was a certain binding activity between the main active components and the core targets.CONCLUSION The results show that the plants of Tetrastigma play a role in the treatment of rheumatoid arthritis through multi-component,multi-target and multi-pathway.