Combined 3D QSAR Based Virtual Screening and Molecular Docking Study of Some Selected PDK-1 Kinase Inhibitors
Figure 4
(a) The highest active compound (compound_1, nM) mapped on the best pharmacophore model; (b) the least active compound (Compound_21, 65,000 nM) mapped on the best pharmacophore model (Hypo1). The most active compound exhibits a good fit with all features of the pharmacophore hypothesis, Hypo1, whereas in the least active compound it had hydrogen bond acceptor feature missing. Based on this, it may be concluded that two HBA features are important for PDK-1 kinase inhibitory activity.
