基于网络药理学及分子对接技术探讨大黄-黄芪药对治疗慢性肾功能衰竭合并抑郁症的作用机制OA

Objective:To explore the core targets and mechanism of action of the Dahuang-Huangqi herb pair in treating chronic renal failure(CRF)complicated with depression,based on network pharmacology and molecular docking technology.Methods:Active ingredients and corresponding targets of the Dahuang-Huangqi herb pair were retrieved from the TCMSP database.Disease targets for CRF with depression were obtained from the GeneCards and OMIM databases,and the intersection between drug and disease targets was identified.A protein-protein interaction(PPI)network was constructed using the STRING database to screen for core targets.Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed.Molecular docking simulations were used to validate the bind-ing activity between core active ingredients and core targets.Results:A total of 36 active ingredients and 253 potential targets were identified for the Dahuang-Huangqi herb pair.The therapeutic effects on CRF with depression may be associated with effective active ingredients such as β-sitosterol,aloe-emodin,quercetin,and kaempferol.The core targets involved include AKT1,TNF,and IL-1β.KEGG pathway analysis indicated that the mechanism of action is closely related to signaling pathways such as the PI3K/Akt signaling pathway,NF-κB,HIF-1,and the AGE-RAGE signaling pathway.Molecular docking results confirmed stable binding between the key active ingredients and the core targets.Conclusion:The potential mechanism of the Dahuang-Huangqi herb pair in treating CRF with depression likely involves a synergistic process encompassing multiple components,targets,and pathways.The therapeutic effect may be achieved through anti-inflammatory and antioxidant actions.