Table 3.
Prime MM-GBSA calculation of the docked complexes.
| COMPOUND | GLIDE SCORE (kcal/mol) | ΔGbind (kcal/mol) | ΔGCoul | ΔGVdw | ΔGLipo | Solv GB | LIGAND STRAIN ENERGY |
|---|---|---|---|---|---|---|---|
| Heparin | −11.86 | −125.439 | 208.493 | −63.338 | −17.708 | −261.704 | 28.367 |
| Fondaparinux | −12.68 | −68.027 | 230.879 | −76.159 | −11.625 | −213.605 | 34.162 |
| Bemiparin | −7.96 | −83.024 | 34.571 | −30.670 | −7.398 | −78.668 | 20.391 |
| Enoxaparin | −7.69 | −64.332 | 66.687 | −47.395 | −13.259 | −70.601 | 18.645 |
| Idraparinux | −4.19 | −43.167 | 164.868 | −70.630 | −28.779 | −113.836 | 16.181 |
Abbreviations: ΔGbind, MM-GBSA free energy of binding; ΔGCoul, Coulomb energy of the complex; ΔGVdw, van der Waals energy of the complex; ΔGLipo, lipophilic energy of the complex; SolvGB, solvation energy of the complex.