Virtual Screening of Thiol Peroxiredoxin 6 Reducers

Abstract

Abstract—Virtual screening of possible thiol reducers for peroxiredoxin 6, which is one of the most important components of the antioxidant system in a number of living organisms, including humans, was performed. The mechanism of functioning of this protein was studied earlier; however, the search for new reducing agents and their study is still important. According to our hypothesis short cysteine-containing peptides, as well as small thiol compounds, can serve as reducing agents. In the present study, interactions of peroxiredoxin 6 with captopril, unithiol, succimer, cystamine, and three cystein-containing peptides, ECECE, KCKCK, and CCCCC, were simulated and analyzed. The most promising molecules for further study were revealed by the methods of molecular modeling and docking. A new atypical binding site for thiol ligands was found on the surface of the peroxiredoxin 6 molecule.