Therapeutic targeting of measles virus polymerase with ERDRP-0519 suppresses all RNA synthesis activity
Fig 7
Independent ERDRP-0519 docking validation through ligand-driven 3D-QSAR modeling.
A) Development of the 3D-QSAR model. Individual data points of the training and test set, goodness of fit (R2), and slope of the best fit correlation through the origin are shown for the test set. B) Overlays of docking poses of the core ERDRP-0519 scaffold identified by the 3D-QSAR (red) and photocrosslinking-informed in silico docking (black). C) Graphical representation of the 3D-QSAR model showing space filling (grey) and pharmacophore features of the model. Proximity of features to H1288) and Y1155 is shown. D-F) Overlays of the space filling portion of the 3D-QSAR model (grey) with the L-provided binding pocket (blue). Individual views of the space-filling portion (D) and the binding pocket (E), and top and side views of the overlays (F) are shown.