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Potential Protein Targets and Toxicological Mechanism of Persistent Organic Polluntant Perfluorooctanesulfonate

A novel inverse docking program ToxIDock using Particle Swarm Optimization and Chemscore was designed and developed to identify the potential protein targets of perfluoro octane sulfonate (PFOS), a persistent organic pollutant. ToxIDock results from the energy landscape showed that phospho diest erase (PDE), carbonic anhydrase II (CAII), urokinase (uPA) and dipeptidyl peptidase IV (DPP IV) were possibily disrupted by PFOS. Molecular dynamic simulations were also performed to study the interaction of PFOS to the four proteins. Cavity volume, hydrogen and hydrophobic interactions governed PFOS's binding behavior to these proteins.