Research on network pharmacology and molecular docking mechanism of treating osteonecrosis of the femoral head with Liuwei Dihuang Wan and Simiao Wan
Objective:To explore the mechanism of Liuwei Dihuang Wan(六味地黄丸)with the Simiao Wan(四妙丸)in the treatment of osteonecrosis of the femoral head(ONFH)by using network pharmacology and molecular docking.Methods:Active ingredients of Liuwei Dihuang Wan with Simiao Wan were screened from the TCMSP database.Target proteins of the active ingredients were predicted by using the UniProt database,and ONFH disease targets were predicted by using GeneCards and OMIM databases.A potential target-protein interaction(PPI)network was constructed using the STRING database,and key targets were selected by using Cytoscape 3.10.1 software.Enrichment analysis of potential targets was performed by using the DAVID tool for gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG).Results:The effective components of Liuwei Dihuang Wan with Simiao Wan for treating ONFH were mainly quercetin,baicalein,and kaempferol.The core targets included interleukin-6(IL-6),tumor necrosis factor(TNF),interleukin-1B(IL-1B),tumor protein 53(TP53),caspase-3(CASP3),epidermal growth factor receptor(EGFR),estrogen receptor 1(ESR1),matrix metalloproteinase 9(MMP9),hypoxia-inducible factor 1-alpha(HIF-1A),peroxisome proliferator-activated receptor(PPAR)γ,etc..Key pathways involved the AGE-RAGE signaling pathway,IL-17 signaling pathway,lipid and atherosclerosis pathway,and pathways in cancer.Molecular docking demonstrated good binding activity between core components and key targets.Conclusion:This study preliminarily reveals the core active components and the multi-component,multi-target,and multi-pathway mechanisms of Liuwei Dihuang Wan with Simiao Wan in treating ONFH,providing insights and a basis for clinical hip-preserving treatment of ONFH.
Liuwei Dihuang WanSimiao WanOsteonecrosis of the femoral headNetwork pharmacologyMolecular docking
万方数据
维普
