基于网络药理学与分子对接探讨紫草治疗银屑病的作用机制

Mechanism Study of Lithospermum Erythrorhizon in the Treatment of Psoriasis Based on Network Pharmacology

目的运用网络药理学与分子对接探索紫草治疗银屑病的作用机制。方法通过TCMSP、PubChem及Swiss Targe Prediction数据库和Gene Cards、OMIM数据库筛选紫草活性成分、疾病靶点,运用Cytoscape软件构建药物与疾病间相互作用网络,筛选紫草治疗银屑病的活性成分及靶点;基于R软件进行GO功能注释和KEGG通路富集分析;将活性成分与核心靶点进行分子对接验证。结果预测得到17个紫草治疗银屑病的活性成分和55个差异基因,并推断其作用机制可能与乙型肝炎、糖尿病并发症、胰腺癌、PI3K-Akt信号通路、MAPK信号通路、Rap1信号通路、IL-17信号通路等有关。其中TNF、EGFR、MMP3、PTGS2等基因可能为关键靶点;分子对接结果显示:去氧紫草素与PTGS2蛋白的亲和力较好。结论紫草治疗银屑病具有多成分-多靶点-多通路的作用特点,为阐述紫草治疗银屑病的作用机制和开展进一步的研究提供依据。

Objective Network pharmacology and molecular docking were used to predict the mechanism of Lithospermum Erythrorhizon in the treatment of psoriasis.Methods Based on TCMSP,Pub Chem,Swiss Targe Prediction database and Gene Cards and OMIM database to screen out active ingredients and corresponding targets of Lithospermum Erythrorhizon by using Cytoscape software to construct the interactive network among medicine and disease to screen out the potential ingredients and targets of Lithospermum Erythrorhizon in the treatment of psoriasis.In addition,the information of signaling pathway was obtained after the GO enrichment analysis and KEGG pathway analysis were performed based on R softwares,and then the mechanism of action was explored.Finally,molecular docking verification of active ingredients and key targets was conducted.Results It is predicted that 17 active ingredients of comfrey for the treatment of psoriasis and55 differential genes are obtained,and its mechanism of action may be inferred to be related to hepatitis B,diabetic complications,pancreatic cancer,PI3 K-Akt signaling pathway,MAPK signaling pathway,Rap1 Signal pathway,IL17 signal pathway,etc.are related.Among them,TNF,EGFR,MMP3,PTGS2 and other genes may be key targets;molecular docking results show that desoxyshikonin has a good affinity with PTGS2 protein.Conclusion Based on network pharmacology,it is discussed that comfrey has the characteristics of multi-component-multi-target-multi-pathway in the treatment of psoriasis,which provides a basis for elucidating the mechanism of comfrey in the treatment of psoriasis and conducting further research.