Table 3.
Energy values calculated during docking between the ligands and β-lactamase, using the MVD software (Thomsen and Christensen, 2006).
| Compounds |
||||
|---|---|---|---|---|
| Type of energy | 7-epiclusianone | Gutiferone-A | Clavulanic acid | Ampicillin |
| MolDock Score (kcal mol-1) | -114.04 | -138.72 | -61.33 | -86.71 |
| Intermolecular (kcal mol-1) | -134.89 | -179.83 | -68.13 | -105.32 |
| Hydrogen bonding (kcal mol-1) | -2.55 | -3.48 | -7.23 | -3.75 |
| Interaction with Ser70 (kcal mol-1) | -7.65 | -10.78 | -5.44 | -6.31 |
| Intramolecular (kcal mol-1) | 20.85 | 41.11 | 6.80 | 18.60 |