基于网络药理学及分子对接研究六味醒神颗粒治疗肝性脑病的分子作用机制

Molecular Mechanism of Liuwei Xingshen Granule(六味醒神颗粒)Against Hepatic Encephalopathy based on Network Pharmacology and Molecular Docking

目的:通过网络药理学及分子对接技术探讨六味醒神颗粒治疗肝性脑病的具体分子机制。方法:从中国知网、TCMSP、TCMID、BATMAN-TCM 4个数据库对六味醒神颗粒主要成分及潜在作用靶点进行收集,并与肝性脑病相关基因进行映射,得出其治疗该病最终作用靶标,构建PPI网络并进行可视化。利用DAVID数据库进行KEGG Pathway富集并构建“活性成分-靶标-作用通路”图。将PPI中排名前5的靶标与君药进行分子对接,以验证其治疗作用。结果:研究得到243个有效成分,241个靶基因及34个信号通路。分子对接表明5个靶标蛋白与君药结合性较好。结论:从分子对接技术揭示了六味醒神颗粒有直接治疗肝性脑病的作用,从网络药理学角度初步揭示了其治疗肝性脑病的分子机制,为后续的研究提供了基础。

Objective:Through the network pharmacology and molecular docking technology to explore the molecular mechanism of the treatment of hepatic encephalopathy(HE)by Liuwei Xingshen granule(LWXSG).Method:Firstly,the main components and potential targets of LWXSG were collected through the CNKI,TCMSP,TCMID and BATMAN-TCM database.Secondly,the gene related to hepatic encephalopathy and potential target were mapped to obtain the final target and constructed the protein-protein interaction relationship,then visualized by Cytoscape software.At the same time,input all target genes into the DAVID database and obtained the molecular mechanism.Then constructed the network of"compounds-targets-pathways".Finally,used molecular docking to verify primal medicine and top five genes in the protein-protein interaction.Results:The research found that 243 components in LWXSG could be used to treat HE,including 241 genes and 34 signaling pathways.Through iGEMDOCK software,top five proteins were found to bind well to primal medicine.Conclusion:This paper revealed that LWXSG can directly treat HE by molecular docking technology.Through the network pharmacology,the molecular mechanism of LWXSG against HE was revealed,which provides a basis for further research.