基于网络药理学及分子对接探讨育麟协定方调控细胞自噬的作用机制  

The material basis and molecular biological mechanism of Yulin agreement prescription in regulating cell autophagy based on network pharmacology and molecular docking

作　　者：李灵巧 楼毅云[1] Li Lingqiao

机构地区：[1]浙江省杭州市中医院,310000

出　　处：《浙江临床医学》2023年第3期323-326,共4页Zhejiang Clinical Medical Journal

基　　金：国家自然科学基金资助项目(81801475)。

摘　　要：目的基于网络药理学和分子对接研究育麟协定方调控细胞自噬的物质基础和分子生物学机制。方法运用TCMSP数据库筛选育麟协定方活性成分及靶标;运用DrugBank、GeneCards和OMIM数据库获取细胞自噬靶点;借助Venny2.1得到育麟协定方调控自噬靶标,运用Cytoscape软件构建育麟协定方-药物活性成分-靶标的互作网络图;运用STRING平台构建治疗靶标间互作网络图;运用Metascape数据库对治疗靶标行GO生物功能和KEGG通路富集分析;并运用RCSB PDB数据库和AutoDock软件对药物有效活性成分与关键靶标作分子对接。结果从育麟协定方中获得252个有效活性成分,得到165个育麟协定方调控细胞自噬的潜在靶标,这些靶标主要涉及细胞死亡的正向调节、转录调节、细胞对脂质的反应等生物学过程,并主要富集在TNF、IL17等信号通路上;分子对接验证显示关键成分与主要靶点对接得分均小于-6 kcal·moL^(-1),表明主要靶标与主要成分的结合活性较好。结论通过网络药理学及分子对接证实了育麟协定方多成分、多途径的作用特点,预测了育麟协定方可能通过TNF、IL-17信号通路等途径,从而调控细胞死亡、转录调节等生物学过程调控细胞自噬的可能作用机制,为进一步深入研究其活性成分和作用机制提供理论依据。Objective To study the material basis and molecular biological mechanism of Yulin Agreement in regulating cell autophagy based on network pharmacology and molecular docking.Methods The active components and targets of Yulin Cooperative prescription were screened by TCMSP database,the autophagy targets were obtained by DrugBank,GeneCards and OMIM databases,the regulatory autophagy targets were obtained by Venny2.1,the interaction network diagram of Yulin Cooperative prescription-drug active components-target was constructed by Cytoscape software,and the interaction network diagram of therapeutic targets was constructed by STRING platform.Metascape database was used to analyze the biological function of GO and KEGG pathway enrichment analysis of therapeutic targets,and RCSBPDB database and AutoDock software were used to dock the active components of drugs with key targets.Results 252 active components were obtained from Yulin Agreement,and 165 potential targets for the regulation of autophagy were obtained.These targets were mainly involved in biological processes such as positive regulation of cell death,transcriptional regulation and cell response to lipids.These targets were mainly concentrated in TNF,IL17 and other signal pathways.Molecular docking verification showed that the docking scores of the key components and the main targets were less than-6kcal mol-1,indicating that the binding activity of the main targets and the main components was good.Conclusion The multi-component and multi-pathway action characteristics of Yulin Agreement are confirmed by network pharmacology and molecular docking,and it is predicted that Yulin Agreement may regulate the possible mechanism of cell autophagy by regulating cell death,transcriptional regulation and other biological processes through TNF and IL-17 signal pathways,which provides a theoretical basis for further study of its active components and mechanism.

关 键 词：育麟协定方 细胞自噬 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]