Molecular docking and 3D-QSAR studies of Yersinia protein tyrosine phosphatase YopH inhibitors

Molecular docking and 3D-QSAR approaches were applied to investigate the interactions of two series of compounds, α-ketocarboxylic acid and squaric acid, with the target protein Yersinia protein tyrosine phosphatase YopH. The studies demonstrate the power of combined docking/QSAR approach to explore the probable binding conformations of YopH inhibitors, and further develop reliable quantitative models for rational drug design.