Binding energies of NO and COX-2 inhibitors to the active cavities of iNOS (PDB code: 3E6T) and COX-2 (PDB code: 1CX2) and targeting residues of the binding site.

Compound	Binding free energy (kcal mol−1)		Residues
	iNOS	COX-2	iNOS	COX-2
V4	−8.8	−10.0	Arg 375, Ala276, Ser256, Gln257	His226, Asp375, Gln374
V8	−8.7	−10.3	Glu488, Trp254, Asn348, Pro489, Tyr485	Cys47, His133, Pro154, Tyr136, Ala156, Pro153