Molecular Mechanism of the Main Components of Cortex Magnoliae Officinalis in Anti-breast Cancer Based on Network Pharmacology and Molecular Docking
Objective To explore the molecular mechanism of the main components of Cortex Magnoliae Officinalis in inhibiting breast cancer based on network pharmacology and molecular docking technology.Methods The effective components and targets of Cortex Magnoliae Officinalis were screened by database,and the related targets of breast cancer were retrieved,and the targets were intersected.The STRING platform was used to construct the PPI network diagram of Cortex Magnoliae Officinalis anti-breast cancer gene.Cytoscape software was used to screen the core targets.DAVID database was used to analyze the GO and KEGG enrichment of 20 core target genes.AutoDock Vina software was used to dock the key target genes with the two effective components of Cortex Magnoliae Officinalis,and the docking results were visualized by PyMOL software.Results Two main components in Cortex Magnoliae Officinalis were screened,which were magnolol and honokiol.By constructing protein-protein interaction network(PPI),the results were imported into Cytoscape software to screen out 20 core genes of Cortex Magnoliae Officinalis anti-breast cancer.Among them,ESR1,ESR2,NCOA3 and MED1 were correlated with magnolol and honokiol,and were identified as key target genes.Twenty core genes were selected for GO and KEGG enrichment analysis.Among them,the results related to four key target genes were as follows:GO analysis showed that it was related to the positive regulation of RNA polymerase Ⅱ promoter transcription,nuclear chromatin,transcription factor binding,etc.;KEGG analysis showed that it was mainly related to endocrine resistance,estrogen signaling pathway,cancer pathway,breast cancer and so on.Molecular docking results showed that these four genes had good binding activity with magnolol and honokiol.Conclusion Magnolol and honokiol,the main components of Cortex Magnoliae Officinalis,can exert anti-breast cancer effects by acting on ESR1,ESR2,NCOA3 and MED1 genes,which may be used as potential targets for the treatment of breast cancer.
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