Multi-omics and experimental validation reveal mechanism of compound mylabris capsules in treating diffuse large B-cell lymphoma

Compound mylabris capsules (CMC) are widely used in the treatment of various malignant tumors; however, their mechanisms of action in diffuse large B-cell lymphoma (DLBCL) remain poorly understood. To address this, we analyzed DLBCL-related datasets from GEO and TCGA, identifying 943 key genes through differential expression gene analysis and weighted gene co-expression network analysis. By constructing a drug-active ingredient-target network, we determined the top five active CMC ingredients and their associated 1053 gene targets. Intersection analysis between CMC targets and key DLBCL genes revealed 50 overlapping targets. Enrichment analysis highlighted critical pathways, including the cell cycle and p53 signaling. Single-cell RNA sequencing further demonstrated that these targets are predominantly expressed in DLBCL tumor cell subsets. Protein-protein interaction network analysis identified pivotal genes such as CDK1 and CDK2, which showed robust diagnostic and prognostic value, as confirmed by receiver operating characteristic and survival analyses. Molecular docking and dynamics simulations validated the high binding affinity of sitosterol (a primary CMC component) to these targets. In vitro experiments demonstrated that sitosterol significantly inhibits DLBCL cell proliferation and induces apoptosis. In conclusion, our study elucidates the anti-tumor effects of CMC (mainly sitosterol) in DLBCL, mediated through the regulation of targets like CDK1 and CDK2. These findings provide critical evidence supporting the therapeutic potential of CMC in DLBCL treatment.