. 2016 Feb 8;21(2):201. doi: 10.3390/molecules21020201

Table 3.

Results of the flexible docking of compounds 12–19 into ovine COX-1 (pdb: 1eqg) [34] in comparison to the native co-crystallized ibuprofen.

Compd.	ΔG_b ^a (kcal/mol)	K_i ^b	Hydrogen Bonds between Atoms of Compounds and Amino Acids of COX-1		RMSD ^c (Å)
Compd.	ΔG_b ^a (kcal/mol)	K_i ^b	Atom of Compd.	Amino Acid	RMSD ^c (Å)
12	−9.00	250.88 nM	5-Ph-NH	OH of Tyr355	2.92
12	−9.00	250.88 nM	5-Ph-NHC=O	HN of Arg120	2.92
13	−9.34	142.76 nM	7-CN	HN of Arg120	3.41
14	−6.41	20.18 µM	6-NH	OH of Tyr355	1.99
15	−6.65	13.26 µM	10-CN	HO of Tyr385	0.83
			2-C=O	HO of Ser530
			2-C=O	HN of Leu531
16	−8.14	1.08 µM	5-Ph-CONH	OH of Tyr355	2.27
17	−10.31	27.77 nM	6-NHS=O	HO of Tyr355	2.29
18	−0.68	316.74 mM	5-Ph-NHC=O	HN of Arg120	2.62
19	−9.71	76.20 nM	6-NHC=O	HN of Arg120	3.49
Ibuprofen	−9.40	128.86 nM	COO	H¹N of Arg120	0.62
Ibuprofen	−9.40	128.86 nM	COOH	H²N of Arg120	0.62

^a Binding free energy; ^b Inhibition constant; ^c Root mean square deviation.