Table 2. Lowest Binding Energies for RU-301, RU-302, Warfarin, R428, and Their Derivatives Obtained from Docking Simulations.
| compound | binding energies ΔGa, kcal/mol |
|---|---|
| RU-301 | –6.69 |
| RU-302 | –5.72 |
| warfarin | –5.24 |
| 1 | –5.11 |
| 2 | –6.2 |
| 3 | –6.7 |
| 4 | –8.0 |
| 5 | –7.7 |
| R428 | –10.5 |
| 1′ | –11.9 |
| 2′ | –13.06 |
a
ΔG is Gibbs free energy = final intermolecular energy (vdW + Hbond + desolvation energy + electrostatic energy) + final total internal energy + torsional free energy – unbound systems energy. Here, vdW stands for van der Waals interactions and H-bond stands for hydrogen bond formation energy.