Table 6.

The binding score, amino acid interactions, and bond lengths of compounds 5f and 7b within the active sites of the COX-2 enzyme.

Compound	Binding Score (kcal/mol)	Interaction	Bond Length (Ao)	Ligand Atom	Residue	Enzyme	PDB ID
Celecoxib	−11.0	H-Bond	1.98	O of SO2NH2	His90	COX-2	1CX2
		H-Bond	2.24	O of SO2NH2	Arg513
		H-Bond	2.26	F of CF3	Arg120
5f	−8.7	H-Bond	2.89	CO of COO−	His90	COX-2	1CX2
		H-Bond	3.07	O of COO−	Arg513
		H-Bond	3.12	O of COO−	Tyr355
		H-Bond	2.28	CO of CONH	Tyr385
7b	−9.0	H-Bond	2.30	O of COO−	His90	COX-2	1CX2
		H-Bond	2.14	O of COO−	Arg513
		Pi-sigma	3.84	phenoxy ring	leu352