Integrated target discovery and mechanistic validation identify TXNRD1 as an autophagy-associated therapeutic target of luteolin in hepatocellular carcinoma

Project OverviewWGCNA, virtual knockout, machine learning, molecular dynamics (MD) simulation, and single-cell analysis (Seurat) using public GEO datasets. Contentscode: All analysis scripts (WGCNA, virtual knockout, machine learning, MD simulation, single-cell analysis with Seurat)input_data: Bulk gene expression matrices (GSE14520, GSE223204) and single-cell sequencing data from GEOoutput_data: WGCNA modules, hub genes, knockout simulation results, machine learning models, MD trajectory/output files, and single-cell results (e.g., clustering, marker genes) ReproducibilityRun the relevant scripts in the code folder. R scripts require WGCNA, limma, clusterProfiler, Seurat, etc. Machine learning scripts require Python 3 with scikit-learn. MD simulation files can be visualized with GROMACS tools. Data SourceInput data from NCBI GEO (GSE14520, , and scRNA-seq datasetsGSE223204).