基于数据挖掘和网络药理学探讨谢旭善教授治疗乙肝肝硬化湿热内蕴证的配伍规律与作用机制OA

Objective:To analyze the medication compatibility rules of Professor XIE Xushan's prescriptions for the treatment of hepatitis B cirrhosis with internal damp-heat syndrome through data mining,and to analyze the target and action mechanism of its drugs by using network pharmacology and molecular docking.Methods:The initial visit prescriptions of Prof.XIE Xushan for the treatment of hepatitis B cirrhosis were collected and summarized and entered into the Traditional Chinese Medicine Inheritance Support System for statistical analysis.The active compounds of the new formula were screened and their potential targets were predicted via the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).Then,disease-related targets of hepatitis B cirrhosis were retrieved from the GeneCards Database,Online Mendelian Inheritance in Man(OMIM)and DrugBank Database using the keyword HBV-hepatic cirrhosis.The intersection of the compound targets of the new formula and the disease-related targets was obtained,and a protein-protein interaction(PPI)network diagram was constructed with the help of the Search Tool for the Retrieval of Interacting Genes/Proteins database(STRING).Network topology analysis was performed and core genes were screened via CytoNCA,followed by visualization optimization in Cytoscape.Key targets were imported into R software for enrichment analysis,and molecular docking was conducted using AutoDock and PyMOL.Results:A total of 151 patients were enrolled in this study,with 151 prescriptions collected.From the analysis,12 high-frequency medicines,the top 20 core couplet medicinals,and 1 new formula were identified.The new formula yielded 134 active components of traditional Chinese medicines and 1 103 related action targets.A total of 2 150 disease-related targets were screened for hepatitis B cirrhosis,and 109 common targets were obtained through intersection analysis.Six core targets were identified via topological analysis using degree values by the STRING platform and Cytoscape 3.10.2.A total of 108 entries were obtained from GO functional enrichment analysis and 103 pathways from KEGG enrichment analysis.The main active components included quercetin,apigenin,wogonin,etc.,which acted on targets such as IL-6,AKT1,MAPK1,CRP,ESR1.These components intervened in the treatment of hepatitis B cirrhosis through key signaling pathways including the PI3K-Akt signaling pathway,AGE-RAGE signaling pathway and the hepatitis B pathway.Molecular docking results showed that the main active components had strong binding affinity with the core targets.Conclusion:Through data mining,network pharmacology analysis and molecular docking,the compatibility rules and action mechanism of Professor XIE Xushan's treatment for hepatitis B cirrhosis of the internal damp-heat type were clarified,which may offer novel insights into the clinical treatment of hepatitis B cirrhosis.