Computational determination of binding structures and free energies of glucose 6-phosphate dehydrogenase with novel steroid inhibitors
The detailed binding of G6PD with the steroid DHEA derivatives has been studied by performing molecular docking, MD simulations, and binding free energy calculations. The calculated binding free energies of the enzyme with the inhibitors using MM/PBSA method are qualitatively consistent with the experimental activity data. The important, favorable interactions between the enzyme and the inhibitors have been revealed and main factors affecting the binding have been discussed.
glucose 6-phosphate dehydrogenase molecular docking binding free energy binding mode molecular dynamics simulation mmpbsa