Table 5.
Total binding free energy of PDEB and PDE4D complexes and the energy contribution by each component during the last 20ns of simulations.
| Binding energy components | PDE4B-rolipram | PDE4D-rolipram | PDE4B-HTS04529 | PDE4D-HTS04529 |
|---|---|---|---|---|
| VDW | -40.0232 ± 0.0654 | -49.7979 ± 0.0757 | -48.0598 ± 0.1033 | -36.7434 ± 0.0905 |
| EEL | -11.1343 ± 0.0769 | -5.9711 ± 0.1533 | -51.1525 ± 0.1240 | -49.2828 ± 0.1440 |
| Non-polar solvation energy | -3.6203 ± 0.0034 | -3.9909 ± 0.0029 | -4.6528 ± 0.0027 | -3.5533 ± 0.0034 |
| Polar solvation energy | 29.8817 ± 0.0539 | 24.2153 ± 0.0029 | 76.6634 ± 0.0892 | 76.0847 ± 0.0965 |
| ΔG Total | -24.8962 ± 0.0647 | -35.5447 ± 0.0816 | -27.2017 ± 0.0876 | -13.4948 ± 0.1083 |
VDW: van der Waals interactions, EEL: electrostatic interactions, ΔG Total: total binding free energy.