Table 1.
Binding energies of top scored solutions as resulting from docking experiments, and corresponding standard biological response of studied compounds.
| Compound | Stereoisomer | Binding energy (kcal/mol) | ED50 (μM/Kg)* |
|
|---|---|---|---|---|
| COX-1 | COX-2 | |||
| Ibuprofen | R | -6.47 | -6.21 | 51.7 |
| S | -6.74 | -6.05 | ||
| 1 | R | -7.70 | -7.52 | 138.7 |
| S | -7.58 | -7.20 | ||
| 2 | R | -6.84 | -5.89 | 81.3 |
| S | -7.15 | -6.34 | ||
| 3 | -7.39 | -7.17 | 50.0 | |
| 4 | R | -6.58 | -6.05 | 217.1 |
| S | -6.78 | -5.92 | ||
| 5 | -8.18 | -7.94 | 14.2 | |
| 6 | R,R | -8.59 | -8.00 | 70.1** |
| S,S | -8.61 | -8.35 | ||
| R,S | -9.02 | -8.38 | ||
| S,R | -8.69 | -8.57 | ||
*Result obtained for a mixture of enantiomers.
**Result obtained for a mixture of diastereomers.