Discovery of Some Potent PDHK Inhibitors Using Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies

Abstract

A pharmacophore model has been generated and 3D-QSAR studies performed on a set of fifty fluorinated compounds having known activities for PDHK inhibition (IC50 values ranging from 0.1 µmol L -1 to 100.0 µmol L -1 ).

Computational molecular docking analysis of Doxifluridine and its metabolites to identify potential hits for PDHK1

“…A more negative value of the Gibbs energy of binding indicates greater favorability of this inhibition reaction. We proceeded in the same manner as in our previous studies on PDHK2 inhibitors [34][35][36] . The ΔG 1 bind values for the 16 poses of doxifluridine are tabulated in Table 2, which also lists their ΔG 2 bind values.…”