Title :
Potential Protein Targets and Toxicological Mechanism of Persistent Organic Polluntant Perfluorooctanesulfonate
Author :
Huang, Xiaofeng ; Cao, Tongcheng ; Zhao, Guohua
Author_Institution :
Dept. of Chem., Tongji Univ. Shanghai, Shanghai, China
Abstract :
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.
Keywords :
hydrogen; hydrophobicity; molecular dynamics method; particle swarm optimisation; pollution; proteins; toxicology; CAII; Chemscore; DPP IV; PDE; PFOS; Perfluorooctanesulfonate; binding behavior; carbonic anhydrase II; cavity volume; dipeptidyl peptidase IV; energy landscape; hydrophobic interactions; inverse docking program ToxIDock; molecular dynamic simulations; particle swarm optimization; persistent organic pollutants; potential protein targets; toxicological mechanism; uPA; urokinase; Cavity resonators; Hydrogen; Inhibitors; Particle swarm optimization; Proteins; Solvents; Substrates; inverse docking; particle swarm optimization; perflruorooctanesulfonate;
Conference_Titel :
Innovations in Bio-Inspired Computing and Applications (IBICA), 2012 Third International Conference on
Conference_Location :
Kaohsiung
Print_ISBN :
978-1-4673-2838-8
DOI :
10.1109/IBICA.2012.70
