Table 3.
Molecular docking data of the tested compounds in COX-2 active site
| Compound | S (Kcal mol− 1) | Amino acids | Interacting groups | Type of interaction | Length |
|---|---|---|---|---|---|
| Oleamide (A1) | -11.7343 |
Ser339 Gln178 |
NH2 NH2 |
H-bond donor H-bond donor |
2.96 3.03 |
| Stigmasterol (A2) | -14.6288 | Ser516 | OH | H-bond donor | 2.61 |
| Deca-2E,4E-dienoic acid 2-phenylethylamide (A3) | -11.4957 |
Leu338 Thr79 |
NH Phenyl |
H-bond donor H-Pi interaction |
2.91 3.86 |
| Pellitorine (A4) | -10.8175 | Ser516 | C = O | H-bond acceptor | 2.68 |
| Celecoxib | -9.6345 |
Ser339 Leu338 Gln178 Arg499 |
NH2 NH2 NH2 SO2 |
H-bond donor H-bond donor H-bond donor H-bond acceptor |
2.93 3.04 3.06 3.54 |