基于网络药理学分析及分子对接探究玉屏风散促进创口愈合机制

Wound healing mechanism of Yupingfeng Powder based on network pharmacological analysis and molecular docking

目的通过网络药理学及分子对接对玉屏风散药物成分、作用靶点进行数据挖掘、分析,以探究玉屏风散促进创口愈合的作用机制。方法TCMSP检索玉屏风散有效成分、相关靶点,使用GeneCards、OMIM、PharmGKB、TTD、DrugBank数据库检索疾病相关靶点,使用Perl语言进行归类数据分析。R语言绘制Venn图。STRING网络平台检索靶蛋白之间相互关系,并导出PPI网络图,使用Cytoscape软件将药物有效成分及疾病相关靶点网络关系可视化。使用Bioconductor数据、R语言进行数据分析并绘制相关柱状图、气泡图、通路图。使用PubChem数据库、PDB数据库受体、配体信息,通过AutoDockTools进行分子对接、打分。结果筛选出玉屏风散中有黄芪14种,防风16种,白术3种有效成分。PPI中筛选出18个核心靶点。GO及KEGG分析,AGE-RAGE通路、TNF通路、EGFR通路、PI3K-Akt通路、MAPK通路、HIF-1通路与玉屏风散促进创面愈合相关。玉屏风散有多种有效成分作用于核心靶点PPARγ,预测有效成分常春藤皂苷元可能作用于PPARγ靶点。结论玉屏风散通过多靶点、多途径和多重机制促进创口愈合。常春藤皂苷元可能是作用于PPARγ靶点促进创面愈合的新机制。

Objective To explore the mechanism of Yupingfeng Powder in promoting wound healingwith the use of data mining and analysis of drug ingredients and targets of Yupingfeng Powder through network pharmacology and molecular docking.Methods TCMSP databasewas used to search the active ingredients and related targets of YupingfengPowder,and the OMIM,PharmGKB,TTD,DrugBank,and GeneCards databases were used to find related targets.The Perl language was used to classify and analyze the data and the R language was used to draw Venn diagrams according to the data.The STRING network platform was used to retrieve the relationshipsamong target proteins,and the PPI network diagram was derived.The network relationships of active ingredients and disease-related targets were visualized by using Cytoscape software.Bioconductor data and R language were used for data analysis,and correlation bar charts,bubble charts,and path charts were drawn.PubChem database and PDB database were used for receptor and ligand information,and AutoDockTools was used for molecular docking and scoring.Results There were 14 kinds in HedysarumMultijugum Maxim,16 in AtractylodesMacrocephalaKoidz,and 3 kinds in Saposhnikoviae Radix.Eighteen core targets were selected in PPI.GO and KEGG analysis showed that the AGE-RAGE pathway,TNF pathway,EGFR pathway,PI3K-Akt pathway,MAPK pathway,and HIF-1 pathway were all associated with wound healing targets treated by Yupingfeng Powder.There are many active components in Yupingfeng Powder acting on the core target PPARγ,and it is predicted that the active component of Hederagenin may act on PPARγ.Conclusion Yupingfeng Powder is a multi-target,multi-pathway,and multi-mechanism treatment for wound healing.Hederagenin may be a new mechanism to promote wound healing by acting on PPARγtargets.