Background:Based on network pharmacology and molecular docking,our study discussed the mechanism of Wuzi Yanzong pill in treating Osteoporosis(OP),which lays the foundation for drug development of OP.Methods:The chemi...Background:Based on network pharmacology and molecular docking,our study discussed the mechanism of Wuzi Yanzong pill in treating Osteoporosis(OP),which lays the foundation for drug development of OP.Methods:The chemical compounds and potential targets of Wuzi Yanzong pill were explored through TCMSP,PubChem,Swiss ADME and other databases.GeneCards,OMIM and Drugbank databases were used to obtain OP related targets.The intersection between the targets of Wuzi Yanzong pill and the related targets of OP was found by drawing a Venn diagram.PPI network was constructed with the STRING database and core targets were screened.The TCM-compound-action target-disease network was drawn using the Cytoscape software.The Metascape platform was used to find the pathways and functions for core target enrichment.Molecular docking validation of action compounds and core targets is completed by software such as Auto Dock Vina.Results:59 compounds and 707 action targets of Wuzi Yanzong pill were found.603 disease targets were selected,106 intersection targets were found using a Venn diagram,and 37 core targets were screened.By enrichment analysis,143 KEGG pathways,1026 GO biological processes,23 GO cell compositions and 60 GO molecular functions were obtained.The results of molecular docking showed that the effective compounds of Wuzi Yanzong pill,such as stigmasterol,quercetin,kaempferol andβ-sitosterol,had high binding activity with STAT3,TNF and IL6 core target proteins.Conclusion:Wuzi Yanzong Pill may play a role in treating OP by regulating STAT3,TNF,IL-6,TP53,VEGFA,JUN,AKT1,IL-1B,SRC,MMP9 and other pathways,as well as cancer-correlation,rheumatoid arthritis-correlation,MAPK,Th17 cell differentiation,IL-17,TNF signaling pathway and so on,to interpret Wuzi Yanzong pill’s clinic.展开更多
基金supported by the Tianjin Municipal Education Commission Science and Technology Plan Project-Natural Science(2021KJ137).
文摘Background:Based on network pharmacology and molecular docking,our study discussed the mechanism of Wuzi Yanzong pill in treating Osteoporosis(OP),which lays the foundation for drug development of OP.Methods:The chemical compounds and potential targets of Wuzi Yanzong pill were explored through TCMSP,PubChem,Swiss ADME and other databases.GeneCards,OMIM and Drugbank databases were used to obtain OP related targets.The intersection between the targets of Wuzi Yanzong pill and the related targets of OP was found by drawing a Venn diagram.PPI network was constructed with the STRING database and core targets were screened.The TCM-compound-action target-disease network was drawn using the Cytoscape software.The Metascape platform was used to find the pathways and functions for core target enrichment.Molecular docking validation of action compounds and core targets is completed by software such as Auto Dock Vina.Results:59 compounds and 707 action targets of Wuzi Yanzong pill were found.603 disease targets were selected,106 intersection targets were found using a Venn diagram,and 37 core targets were screened.By enrichment analysis,143 KEGG pathways,1026 GO biological processes,23 GO cell compositions and 60 GO molecular functions were obtained.The results of molecular docking showed that the effective compounds of Wuzi Yanzong pill,such as stigmasterol,quercetin,kaempferol andβ-sitosterol,had high binding activity with STAT3,TNF and IL6 core target proteins.Conclusion:Wuzi Yanzong Pill may play a role in treating OP by regulating STAT3,TNF,IL-6,TP53,VEGFA,JUN,AKT1,IL-1B,SRC,MMP9 and other pathways,as well as cancer-correlation,rheumatoid arthritis-correlation,MAPK,Th17 cell differentiation,IL-17,TNF signaling pathway and so on,to interpret Wuzi Yanzong pill’s clinic.
