Exploring the potential targets and mechanisms of malachite green induced lung adenocarcinoma through network toxicology and molecular docking.

Malachite green (MG), a synthetic dye, has turned into a major risk to human health, because of its toxicity of teratogenic, genotoxic, carcinogenic, and immunosuppressive properties. And the result of ADMETLAB 2.0 platform prediction shows that MG is highly toxic to the respiratory system in our study. However, no study has conducted to verify and explain the association between MG and lung adenocarcinoma (LUAD). In the current investigation, a total of 34 candidate target genes that might be involved in MG-mediated modulation in LUAD were identified and screened through integrated machine learning algorithms, including LASSO regression and random forest analysis. Subsequent functional annotation revealed that these genes were predominantly enriched in biological processes associated with the cell cycle. Meanwhile, pathway analysis indicated that the majority of these genes were closely linked to the p53 signaling pathway. Furthermore, molecular docking simulation validated that MG could stably and specifically bind to TP53, CCNB1, and MAPK1 proteins. In summary, our results demonstrated that MG may participate in the tumorigenesis and progression of LUAD, mainly by regulating the cell cycle via the p53 and MAPK signaling pathways. Among these, TP53, CCNB1, and MAPK1 could act as crucial candidate targets in MG‑mediated LUAD development. These findings provide novel insights into the molecular mechanisms underlying the role of MG in LUAD, and lay a theoretical basis for the future prevention and targeted therapy of LUAD.