Table 1.
Binding sites on N NTD in dimeric (subunits A and D in PDB 6VYO) or monomeric forms, of naproxen, naproxen derivatives and two NSAIDs-like drugs as deduced from modeling studies.
| Compound | N Dimer.PDB 6VYO ΔG (Kcal/mol)/RMSD (Å) |
Binding Site | Score Dimer/% Population | N NTD Monomer PDB 7ACT Binding Site |
Score Monomer/ % Population |
|---|---|---|---|---|---|
| Naproxen | −37 ± 1 /2.9 ±1.2 |
A: W52, I157 D: R92, L104, S105, R107, Y112 | −7.9/40% | W52, I146, R149 | −6.4/33% |
| –32 ± 2 /8 ±4 |
A: T148, N150 D: R92, I94 |
−6.4/25% | A50, A90, R92, R93 | −5.4/13% | |
| Naproxen A 1 | A: N77, W52, I146 D: T54, R92, R107, Y109 |
−7.1/35% | A90, R92, R107, Y109 | −6.1/15% | |
| Naproxen C0 1 | A: W52, N75, I157 D: R107 |
−7.9/25% | A90, R92, R107, Y109 | −6.3/50% | |
| Acetaminophen (paracetamol) | A: H145, I146 | −5.7/50% | W52, I146, R149 | −5.0/25% | |
| Celecoxib 1 | A: W52, N75, I157 D: A55,R107 |
−8.1/40% | W52, I146, R149 | −7.4 /50% |
1 Only the main binding site of the ligands onto N NTD is described.