Network toxicology, molecular docking and molecular dynamics simulation to explore the potential mechanism of nonylphenol induced cardiotoxicity

This study aims to elucidate the potential mechanism of cardiotoxicity induced by nonylphenol (NP) through network toxicology, molecular docking and molecular dynamics simulation. With the help of Swisstarget prediction, the comparative toxicology database and genecards database, 197 genes related to NP-induced cardiac toxicity were identified as Potential target. Using the STRING database and cytoscape 3.10.1 software, 8 core targets (such as AKT1, MAPK3, STAT3) were further screened. GO and KEGG enrichment analyses showed that NP mainly affects PI3K-Akt, MAPK and JAK-STAT pathways, regulating cell apoptosis and inflammation. Molecular docking demonstrated that NP stably binds to the core target, and molecular dynamics simulations further verified the stability of the NP-MAPK3 complex, with a binding free energy of -1.215 kcal/mol, and the system exhibits good stability. In conclusion, NP may induce cardiotoxicity by interfering with PI3K-Akt, MAPK and other signaling pathways. This research provides a multi-dimensional methodological framework for analyzing the toxic mechanism of environmental pollutants, and lays the theoretical foundation for risk assessment and prevention strategies.