Table 4.
Binding pattern for the PTGS2 structure (Protein Data Bank (PDB) identifier (ID): 5IKV) with their targeting drugs. FDA—Food and Drug Administration.
| No. | FDA Drug | Binding Energy (kcal/mol) | No. of Hydrogen Bonds | Residues |
|---|---|---|---|---|
| 1 | Icosapent | −6.63 | 0 | - |
| 2 | Adapalene | −6.99 | 1 | Gln-192 |
| 3 | Mesalazine | −6.84 | 1 | Val-523 |
| 4 | Dapsone | −6.48 | 2 | Gln-192, Ser-530 |
| 5 | Sapropterin | −6.15 | 6 | Asn-87 (3), His-90, Lys-511, Glu-520 |
| 6 | Flurbiprofen | −5.88 | 1 | Gln-192 |
| 7 | Ketorolac | −5.12 | 2 | Arg-513, Val-523 |
| 8 | Piroxicam | −4.71 | 2 | Ile-517 (2) |
| 9 | Phenylbutazone | −4.28 | 1 | Arg-513 |
| 10 | Mefenamic acid | −3.55 | 2 | Met-522, Gln-192 |
| 11 | Carprofen | −3.19 | 1 | Val-523 |