Investigation on toxicity and mechanism to Daphnia magna for 14 disinfection by-products: Enzyme activity and molecular docking

Exposure to disinfection by-products (DBPs) has been found to induce a range of toxic effects in aquatic organism. Previous studies have consistently demonstrated that a majority of DBPs have the ability to induce in vivo toxicity in aquatic organisms. However, the impact of DBPs on the metabolic processes of Daphnia magna (D. magna) and the underlying molecular toxicity mechanisms are still not well understood. Therefore, we investigated the effects of 14 DBPs on two oxidative stress enzymes and malondialdehyde (MDA) levels in D. magna. Additionally, we employed molecular docking to simulate the toxicity of DBPs to D. magna at the molecular level. This comprehensive analysis allowed us to gain further insights into the toxicity of DBPs on D. magna. The results showed that among the aliphatic DBPs, the more bromine substituents, the lower the toxicity effect, and it's opposite in the aromatic DBPs. In the detection of oxidative stress level, catalase (CAT) enzyme and superoxide dismutase (SOD) enzyme in D. magna under compound stress showed a low increase and decrease with the increase of concentration. The level of MDA showed a positive correlation with the concentration. In the last, molecular docking simulations have shown promise in predicting the toxicity of DBPs and providing insights into their toxic effects to a certain extent, and the docking situation of P53 is slightly different. Hence, it is imperative to further regulate the presence of aromatic DBPs due to their pronounced toxic effects on D. magna, and these simulations can be complemented with actual experiments to enhance our understanding of the toxicity mechanisms of DBPs. [Display omitted] •Investigate the impact of DBPs on the underlying molecular toxicity mechanisms of Daphnia magna•Using enzyme activity assay and molecular docking to explore the mechanism of toxicity of DBPs•Study finds that molecular docking simulations have shown promise in predicting the toxicity of DBPs.