Compound No. | COX-2 | |||||
---|---|---|---|---|---|---|
Affinity (kcal/mol) | Affinity kcal/mol | Distance (in Ao) from main residue | Functional group | Interaction | ||
Celecoxib | − 14.12 | − 2.7 | 3.07 | Leu338 | –NH2 | H-donor |
− 1.6 | 2.99 | Ser339 | –NH2 | H-donor | ||
− 0.8 | 3.54 | Arg499 | –SO2 | H-acceptor | ||
7b | − 17.198 | − 1.5 | 3.18 | Leu338 | –SO2CH3 | H-donor |
− 0.7 | 2.70 | Arg499 | –SO2 | H-acceptor | ||
− 2.3 | 2.84 | Arg106 | –SO2 | H-acceptor | ||
7h | − 16.71 | − 1.4 | 3.23 | Leu338 | –SO2CH3 | H-donor |
− 2.7 | 2.83 | Arg499 | –SO2 | H-acceptor | ||
− 0.6 | 4.71 | Val509 | –Ph-ring | H-pi | ||
7i | − 16.42 | − 0.9 | 3.36 | Val335 | –NH | H-donor |
− 0.6 | 3.47 | Ser339 | –SO2CH3 | H-donor | ||
− 4.5 | 2.86 | His75 | –SO2 | H-acceptor | ||
− 1.5 | 2.94 | Arg106 | –SO2 | H-acceptor | ||
− 0.9 | 3.77 | Val509 | –Ph-ring | H-pi |