In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors

The 3VHE protein is considered as a potential target for the treatment of prostate cancer. In order to find new inhibitors, pharmacophore models based on molecular structure rhodanine derivatives and three-dimensional quantitative structure-activity relationship model (3D-QSAR) have been developed validated by different methods. 3D-QSAR was evaluated its predictive performance diverse test set containing 18 cancer inhibitors. It presents very interesting internal external statistical validation parameters (SD = 0.081; R2 0.903; Q2 0.869; ; F 247.2). This result suggests that combinatorial can be used search inhibitors predict their activity. Based model, virtual screening Enamine database performed. Compounds selected after were subjected docking protocols (HTVS, SP, XP IFD). Twenty active compounds identified absorption, distribution, metabolism excretion (ADME) property calculated using Schr?dinger’s Qikprop module. These results suggest these could constitute chemical starting points further structural optimization