Prediction of Binding Affinities for Hydroxamic Acid Derivatives as Urease Inhibitors by Molecular Docking and 3D-QSAR Studies

Abstract

In order to better understand the binding mode of hydroxamic acid derivatives as urease inhibitors, 3D-QSAR and molecular docking studies were conducted on a set of twenty seven urease inhibitors. The 3D-QSAR models demonstrated good ability to predict the activity of studied compounds after performing a leave-one-out (LOO) cross-validation (q2 = 0.848, 0.755) and (r2 = 0.978, 0.984) for the CoMFA and CoMSIA models, respectively. The predictive ability and robustness of the models were validated by a test set compounds and docking simulation. Keywords: CoMFA, CoMSIA, Docking, Urease, Leave-one-out, Hydroxamic Acid