基于网络药理及分子对接预测青蒿素对银屑病的作用机制

Prediction of the action mechanism of artemisinin on psoriasis based on network pharmacology and molecular docking

目的利用网络药理学和分子对接技术,探讨青蒿素防治银屑病的作用机制。方法通过PubChem数据库和Swisstarget数据库获取青蒿素的主要有效成分及其作用靶点,从GeneCard数据库获取银屑病的治疗靶点,然后利用STRING数据库和Cytoscape构建靶点PPI网络,并进行聚类分析和筛选关键靶点。利用R软件进行基因本体(GO)和京都基因与基因组百科全书(KEGG)通路分析和目标基因可视化。最后通过AutoDock软件对青蒿素与靶基因进行分子对接验证。结果共获得41个交集靶点,通路富集分析显示,这些靶点通过调节神经营养蛋白信号通路、血清素突触通路等发挥防治银屑病的作用。对接结果显示,青蒿素可与关键靶点HSP90AA1、EGFR、MAPK14、MAP2K1匹配。结论通过网络药理学及分子对接的方法,找到了青蒿素治疗银屑病可能的潜在靶点,预测了其发挥药理作用的关键通路。

The aim of this study is to investigate the mechanism of artemisinin against psoriasis by using network pharmacology and molecular docking techniques.We queried and downloaded the main active ingredients and their targets of artemisinin from PubChem database and Swisstarget database,and obtained the target information for the treatment of psoriasis from GeneCard database.Then,STRING database and Cytoscape were used to construct target PPI network to perform cluster analysis and screening on key targets.R software was used for Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis.Pathway enrichment analysis indicated total of 41 targets play a role in the prevention and treatment of psoriasis by regulating several signaling pathways,including the neurotrophin signaling pathway and the serotonin synaptic pathway.Finally,AutoDock software was used to verify the molecular docking between artemisinin and key target genes.The results showed that artemisinin could match the central targets HSP90AA1,EGFP,MAPK14 and MAP2K1.In conclusion,we have identified potential targets of artemisinin in the treatment of psoriasis through network pharmacology and molecular docking methods,and predict the key pathways of its pharmacological action.