Table 3.
Logarithms of free binding energies (FBE, kcal/ mol) of NO inhibitors to the active cavities of iNOS (PDB Code: 3E6T) and COX-2 (PDB code: 1PXX) and targeting residues of the binding site located on the mobile flap.
| Compound | −Log (FBE) | Targeting Residues | ||
|---|---|---|---|---|
| iNOS | COX-2 | iNOS | COX-2 | |
| 1 | −8.8 | −7.5 | ASP-376,TYR-367, TYR-341, GLN-257, HEM-901 | ARG-2120, TYR-3355, MET-2522 |
| 3 | −10.0 | −8.3 | ARG-260, ARG-375, ARG-382 TYR-341, TYR-367, TRP-340, GLN-257, HEM-901, VAL-346 | ARG-2120, TYR-2385, VAL-2116, SER-2530 |