基于网络药理学与分子对接探究右归饮加减方治疗骨髓增生异常综合征的作用机制OA

Objective:To investigate the mechanism of action and molecular targets of modified Yougui Yin(右归饮加减方)in the treatment of myelodysplastic syndrome(MDS)using network pharmacology and molecular docking.Methods:Chemical constituents of modified Yougui Yin and their predicted targets were retrieved from databases including the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).Disease targets associated with MDS were obtained from databases such as GeneCards.Common targets between the drug and the disease were identified using a Venn diagram.These common targets were imported into the STRING 11.5 database to construct a protein-protein interaction(PPI)network for modified Yougui Yin in MDS treatment.Core targets were screened using Cytoscape 3.9.1 software.Functional enrichment analyses,including gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)pathway analyses,were performed on the common targets using the DAVID bioinformatics tool.A drug-active component-target-pathway interaction network was constructed with Cytoscape 3.9.1 to identify core active components.Molecular docking of core targets was performed using AutoDock and PyMOL software.Results:A total of 72 chemical components and 293 potential targets of modified Yougui Yin were identified,along with 1 486 MDS-related targets.Among them,136 overlapping targets were obtained.Key active components included quercetin,1-hydroxy-3-methoxy-9,10-anthraquinone,luteolin,acacetin and 7-O-methylisomucronulatol.Core targets involved tumor protein p53(TP53),Akt serine/threonine-protein kinase 1(AKT1),heat shock protein 90 alpha family class A member 1(HSP90AA1),tumor necrosis factor(TNF),and Jun proto-oncogene(JUN).Enriched pathways included the PI3K-Akt signaling pathway,AGE-RAGE signaling pathway in diabetic complications,and the MAPK signaling pathway.Conclusion:This study provides a comprehensive prediction of the active components,potential targets,and regulatory pathways involved in the treatment of MDS with modified Yougui Yin,offering a theoretical foundation for subsequent research.