关键词: 甘草干姜汤, 乳腺癌, 主要活性成分, 网络药理学, 分子对接

Abstract: OBJECTIVE: To investigate main active ingredients and mechanisms of licorice and candied ginger decoction (LDGD) for breast cancers by network pharmacology and molecular docking. METHODS: Main effective components of licorice and dried ginger decoction were screened using TCMSP database. Genecards database was used to obtain disease targets for breast cancer. Protein interaction networks were constructed and analyzed using STRING database and Cytoscape3.6.1 software. GO enrichment analysis and KEGG pathway enrichment analysis were performed by DAVID database. Based on literature retrieval,the main active ingredients and key targets of LDGD were docked. RESULTS: The potential key targets of LDGD in the treatment of breast cancer included AKT1,MYC,TP53,EGF,etc. The biological processes of GO functional enrichment mainly included apoptosis signaling pathway,oxidative stress,etc. Cell components mainly included cyclin-dependent kinases,transcription factor complexes,serine/threonine protein kinase complexes,membrane regions,membrane microregions,etc. Molecular functions mainly included protein serine/threonine kinase activity,transcription factor activity,nuclear receptor activity,ubiquitin protein ligase binding,etc. KEGG pathway analyses showed that p53,TNF,IL-17,EGFR,apoptosis and other signaling pathways were mainly involved. KEGG pathway mainly involved p53,TNF,IL-17 signaling pathway,etc. AKT1 was the target and small molecule that bound to it were liquiritin,6-gingerol,6-shogaol,Liquiritigenin,Isoliquiritigenin and Isoliquiritin. The scoring values of liquiritin,6-gingerol,6-shogaol and liquiritigenin were 80% higher than that of the original ligand. CONCLUSION: Liquiritin,6-gingerol,6-shogaol and liquiritigenin might be the key anti-breast cancer components in LDGD,and the anti-cancer mechanisms might involve cell growth,apoptosis,oxidative stress,inflammation and other related signaling pathways.

Key words: licorice and dried ginger decoction, breast cancer, main active ingredient, network pharmacology, molecular docking