Research on the mechanism of compound mylabris capsules regulating ferroptosis in breast cancer based on network pharmacology and molecular docking
Objective To identify the potential targets and mechanism of compound mylabris capsules(CMC)regulating ferroptosis in breast cancer(BC)based on network pharmacology.Methods TCMSP,Swiss Target Prediction,GeneCards,FerrDb and other databases were used to obtain the CMC,BC and regulating ferroptosis related targets.The protein-protein in-teraction(PPI)information maps related to BC,ferroptosis and CMC were constructed by using STING website.Cytoscape software was used to construct and generate drug-active ingredient-target network maps,and then KEGG and GO functional en-richment analyses were performed to investigate the mechanism of action of CMC regulating ferroptosis in breast cancer(BC),and molecular docking was used to simulate the binding of active ingredients acting on target proteins.Finally,GEPIA,HPA and cBioPortal databases were used to verify the expression and mutation of the core targets in breast cancer.Results A total of 198 active ingredients were obtained.There were 51 drug-disease common target proteins.PPl showed that the key targets in-cluded TP53,IL6,EGFR,HIF1A and STAT3.The prominent active ingredients were Kaempferol,Quercetin,Isorhamnetin,Hederagenin,and beta-sitosterol.KEGG pathway enrichment analysis showed that the key target genes were mainly involved in FoxO signaling path-way,NF-kappa B signaling pathway,and Hippo signaling pathway.The result of mo-lecular docking showed that the target and the component had a certain degree of binding.Bioinformatics results showed that the mRNA levels of IL6 and EGFR were significantly higher in BC tissues,and the prognostic value of TP53 was significantly dif-ferent(P＜0.05).The cBioPortal tool showed that 658 of 1 756 patients(37.5％)had gene mutations.Conclusion CMC may play a role in regulating ferroptosis in the treatment of BC through multi-components,multi-targets and multi-pathways,which provides reference for its clinical application.
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