Abstract:

This article aimed to predict the active ingredients and mechanisms of coix seed in the treatment of fatty liver disease， by using network pharmacology and molecular docking technique. The TCMSP database was used to screen the coix seed's active ingredients； PharmMapper， Uniprot， Disgenet， and Venny 2.1.0 databases were used to predict the intersections of relevant gene targets of coix seed and fatty liver disease； String 11.0 was used to create the "protein-protein interaction" network. A cluster-profiler data package was used to perform gene ontology （GO） and the target kyoto encyclopedia of genes and genomes （KEGG） analysis. Cytoscape 3.8.2 software was used to calculate network topology parameters and visualize networks. PubChem， AlphaFold， and CB-DOCK databases were used to obtain small molecular substances and protein structures and perform molecular docking. This research predicted the potential and molecular mechanism of coix seed in the intervention of fatty liver disease. Sitosterol， one of the 9 active ingredients in coix seed， impact fatty liver disease. From the genetic aspect， coix seed interferes with fatty liver disease by regulating genes such as Epidermal Growth Factor Receptor （EGFR）， Caspase-3 （CASP3）， AKT Serine/Threonine Kinase 1 （AKT1）， and Nitric Oxide Synthase 3 （NOS3）； from the pathway aspect，coix seed acts on alcoholic liver disease， endocrine resistance， and estrogen signaling pathways. Coix seed affects fatty liver disease through multiple gene targets and pathways.

Key words: coix seed, fatty liver disease, network pharmacology, sitosterol, molecular docking