基于网络药理学和分子对接探讨“半枝莲-白花蛇舌草”抗肺癌的作用机制

"Scutellaria Barbata-Hedyotis Diffusa"Resistance to the Pharmacological Research of Lung Cancer

目的:借助网络药理学和分子对接方法探讨“半枝莲-白花蛇舌草”抗肺癌的作用机制。方法:借助TCMSP数据库检索筛选半枝莲和白花蛇舌草的成分及靶点,Genecards检索肺癌的作用靶点,利用Venn软件获取交集靶点。运用Cytoscape3.8.0建立“化合物-靶点-疾病”网络图,运用String绘制PPI网络图。通过DAVID、Omicshare对靶点进行GO功能和KEGG富集分析,借助Ledock软件进行分子对接。结果:获得29个半枝莲活性成分,7个白花蛇舌草活性成分,有效药物靶点131个,23个药物疾病的交集靶点。分析PPI网络发现TNF、EGFR、VEGFA、MAPK1等可能是药物核心靶点。这些靶点主要富集在HIF-1、Toxop、T cell receptor、Sphingolipid、Rap1、TNF等肺癌相关通路。分子对接结果表明药物关键成分对核心靶点TNF、EGFR等发挥调控作用。结论:“半枝莲-白花蛇舌草”抗肺癌作用说明了中药多成分、多靶点、多通路的特点,其作用机制可能是通过对于细胞增殖、基因表达和血管生成等多方面的调控发挥治疗肺癌的作用,该文章为后续进一步研究肺癌新药物提供思路和借鉴。

Objective:To explore the mechanism of Scutellaria barbata-Hedyotis diffusa against lung cancer based on network pharmacological methods and molecular docking.Methods:To filter scuteuaria barbata and hedyotis herb composition and targets by TCMSP database retrieval,genecards was used to search the targets of lung cancer,and Venn software was used to obtain the intersection targets.The"compound target disease"network diagram was constructed by using Cytoscape 3.8.0,and PPI network diagram was drawn by using string.Go function and KEGG enrichment of the target were analyzed by DAVID and omicshare,and molecular docking was carried out by ledock software.Results:29 active components of Scutellaria barbata,7 active components of Hedyotis diffusa,131 effective drug targets and 23 intersection targets of drug diseases were obtained.Analysis of PPI network showed that TNF,EGFR,VEGFA and mapk1 may be the core targets of drugs.These targets are mainly enriched in HIF-1,toxop,T cell receptor,sphingolipid,Rap1,TNF and other lung cancer related pathways.Molecular docking results show that the key components of the drug play a regulatory role in the core targets of TNF and EGFR.Conclusion:the effect of"Scutellaria barbata Hedyotis diffusa"on lung cancer reflects the characteristics of multi-component,multi-target and multi-channel of traditional Chinese medicine,and its mechanism of action may play a role in the treatment of lung cancer through the regulation of cell proliferation,gene expression,angiogenesis and other aspects.This article provides ideas and reference for further research on new drugs for lung cancer.