Table 2 Docking score of the designed ligands with the COX 1 and COX 2 receptors and the free energy calculation (ΔGbind) of ligand-drug complexes using Prime/MM-GBSA
Ligands | COX-1 | COX-2 | ||
|---|---|---|---|---|
Docking score | ΔGbind | Docking score | ΔGbind | |
2d | − 5.527 | − 49.60 | − 6.582 | − 57.06 |
2e | − 4.996 | − 63.45 | − 5.674 | − 65.95 |
2f | − 5.308 | − 57.90 | − 5.492 | − 58.99 |
2i | − 5.239 | − 64.56 | − 6.004 | − 67.70 |
Celecoxib | − 10.86 | − 73.89 | − 11.28 | − 80.18 |