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Logarithms of Free Binding Energies (FBE, kcal/mol) of the Inhibitors to the Active Cavities of iNOS (PDBcode: 3E7G) and COX-2 (PDB code: 1CX2), and Targeting Residues with Hydrogen Bonding to the Inhibitors in the Binding Site Located on the Mobile Flap.
| compound | iNOS | COX-2 | ||
|---|---|---|---|---|
| log(FBE) | targeting residues | log(FBE) | targeting residues | |
| 11 | −7.84 | GLY371, TRP372,GLU377 | −7.82 | ARG120, TYR355 |
| 14 | −8.24 | GLU377 | −9.31 | ARG120 |
