Table 2. Binding Energies of Compounds 1–7 against COX-2 (PDB ID: 4M11) and COX-1 (PDB ID: 3KK6).
| compound | binding
energy (kcal/mol) |
|||||
|---|---|---|---|---|---|---|
| COX2-NSAID | COX2-POX | COX2-sidechain | COX1-NSAID | COX1-POX | COX1-sidechain | |
| 1 | –8.7 | –9.0 | –8.0 | –7.3 | –9.0 | –7.9 |
| 2 | –9.6 | –8.9 | –6.9 | –7.3 | –8.6 | –7.8 |
| 3 | –6.5 | –9.4 | –8.6 | –6.6 | –8.7 | –7.9 |
| 4 | –9.4 | –8.5 | –6.9 | –7.9 | –8.5 | –7.8 |
| 5 | –6.8 | –9.5 | –8.5 | –7.3 | –9 | –8.7 |
| 6 | –7.1 | –7.4 | –6.1 | –6.3 | –7.3 | –6.2 |
| 7 | –7.1 | –7.7 | –5.1 | –7.2 | –7.2 | –5.2 |
| celecoxib | –12.4 | –8.1 | –7.4 | –10.2 | –8.6 | –7.4 |
| indomethacin | –9.4 | –7.4 | –6.9 | –8.5 | –8.9 | –8.7 |