Study on mechanism of Guilong fistula protecting tincture in treating tunica intima hyperplasia of autogenous arteriovenous fistula based on network pharmacology and molecular docking
Study on mechanism of Guilong fistula protecting tincture in treating tunica intima hyperplasia of autogenous arteriovenous fistula based on network pharmacology and molecular docking
Objective To explore the mechanism of Guilong fistula protecting tincture(GT)in treating tunica intima hyperplasia(IH)of autogenous arteriovenous fistula(AVF)based on network pharmacology and molecular docking.Methods This study based on the HERB database and relevant literature review.The active ingredients of the drugs were screened in the GT formula and follow the Lipinsk five principles to screen the active ingredients.PubChem database was used to obtain the Smile of the components,and then Swiss Target Prediction database was used to predict the target points of the components.Targets related to endovascular hyperplasia of AVF were collected by GeneCards,Pharmgkb and OMIM databases.Venn map of intersection target of GT-AVF tunica intima hyperplasia was obtained by Venn onlinewebsite.a PPI network with drugs,active ingredients,and potential targets was built using the String platform.DAVID database was used for GO enrichment analysis and KEGG signaling pathway analysis.The molecular docking was used for validation.Results Through online pharmacology research,GT obtained a total of 81 main active ingredients and 30 key ingredient prediction targets.PPI network was applied to obtain key intersection targets,such as ACE and NOS3.After enrichment analysis,221 GO related entries and 47 related KEGG signaling pathways were obtained.The GO analysis results mainly focus on the processes of heterologous biodegradation and exogenous drug metabolism.The key pathways for KEGG enrichment analysis are calcium signaling pathways,neural active ligand receptor interaction pathways,etc.The key targets were mainly enriched in ADRB3,NOS3 and ADRB1 etc.Molecular docking shows that the core components of(-)-Limene,(-)-alpha Pinene and Tridecnoic acid have good binding conformations with the core target of NOS3 protein(PDB:1dOc).Conclusion This study adopts network pharmacology and molecular docking technology.It provides multiple targets such as(-)-Limonene,(-)-alpha Pinene and Tridecnoic acid for GT to treat AVF tunica intima hyperplasia.The characteristics of the calcium signaling pathway and the neuroactive ligand receptor interaction pathway.Mainly related to regulating the expression level of NOS3 protein.This provides a theoretical basis for further experiments and clinical research in the later stage.It is also a new exploration for the prevention and treatment of IH by using local topical Chinese herbal formulas at the AVF fistula site.
维普
万方数据