Mechanism of Salviae Miltiorrhizae Radix et Rhizoma in treatment of breast cancer based on network pharmacology and molecular docking
Objective To explore mechanism of Salviae Miltiorrhizae Radix et Rhizoma in treatment of breast cancer based on network pharmacology and molecular docking.Methods The active ingredients of Salviae Miltiorrhizae Radix et Rhizoma were searched by TCMSP database,the targets of breast cancer were collected from GeneCards,OMIM,and TTD databases,and Cytoscape software was employed to establish the"composition-disease-targets"network.The PPI network was constructed by STRING platform and the map was visualized.DAVID database was used for GO function and KEGG pathway enrichment,then AutoDock Vina software was used for molecular docking to predict the binding performance of active ingredients and core targets,the results were visualized by PyMol software ultimately.Results 114 Corresponding targets for Salviae Miltiorrhizae Radix et Rhizoma and 2 488 disease targets were screened out,67 common targets were obtained.The results of GO enrichment analysis showed that common targets were mainly involved in biological process such as RNA transcription,gene expression and apoptosis,cellular component such as macromolecular complex,nucleus and cytoplasm,molecular function such as enzyme binding,protein binding and protein phosphatase binding.KEGG enrichment analysis mainly point to pathways in cancer,prostate cancer,lipid and atherosclerosis,PI3K/Akt signaling pathway,etc.Molecular docking results revealed that luteolin,tanshinone ⅡA,cryptotanshinone,and dihydrotanshinoneⅠ can be tightly bonded with core targets Akt1,TP53,EGFR,TNF,CASP3,and VEGFA,the binding energy was less than-5 kJ/mol.Conclusion Luteolin,tanshinone ⅡA,cryptotanshinone,and dihydrotanshinone Ⅰ are the core active compounds of Salviae Miltiorrhizae Radix et Rhizoma These ingredients play a role in treatment of breast cancer through key targets,by regulating cancer pathways,PI3K/Akt signaling pathways,etc.
Salviae Miltiorrhizae Radix et Rhizomabreast cancernetwork pharmacologymolecular dockingluteolincryptotanshinonedihydrotanshinone Ⅰtanshinone ⅡA
NETL
NSTL
万方数据
