IN SILICO STUDY OF THE ANTI-INFLAMMATORY PROPERTIES OF PFOA, PFOS, KClO4, AND AlCl3

In this study, we used a machine learning-based toxicity prediction tool to assess the potential toxic effects of military and civil chemical pollutants (perfluorooctanoic acid, perfluorooctane sulfonic acid, AlCl3, and KClO4). Additionally, molecular docking and molecular dynamic simulations were employed to explore the interaction of perfluorooctanoic acid and perfluorooctane sulfonic acid with key protein targets. The results indicate that these ligands exhibit high binding affinities for human serum albumin, monoamine oxidase A and COX-1, suggesting potential impacts on protein function.