Network pharmacology- and molecular docking-based approach for predicting key targets and the potential mechanism of Tripterygium wilfordii Hook F for the treatment of acute lymphoblastic leukaemia

Abstract

This study explored the main active ingredients and the underlying mechanism of TwHF in the treatment of ALL by network pharmacology and molecular docking. TCMSP, OMIM and GeneCards databases were used to obtain active ingredients of TwHF to predict related targets of TwHF and ALL. Cytoscape and STRING databases were used to construct Ingredient-target-disease and PPI networks, respectively. Enrichment analysis of GO and KEGG was conducted by Bioconductor database. Molecular docking was performed using the Autodock platform to predict the binding of the active components to key action targets.CCK-8 assay was performed to measure the effects of drugs on the proliferation of ALL cells. The ingredient-target-disease network contained 16 compounds and 43 corresponding targets. Key targets included VEGFA, CASP3, RELA, ESR1, BCL2, and MAPK8. There were 79 GO items in the GO enrichment analysis (p