In Silico and In Vitro Analysis of the 4,4′,4′′-((1,3,5-Triazine-2,4,6-triyl)tris(azanediyl))triphenol), an Antioxidant Agent with a Possible Anti-Inflammatory Function

Table 3

Interaction analysis between residues of the active site of the COX-2 and the ligands (A) Quercetin and (B) TP derivative.

(A) Quercetin			(B) TP derivative
Residue of COX-2	Interaction type	% of occupancy	Interaction type	% of occupancy
Lys 518	H-bond (backbone)	86	-	-
Val 214	H-bond (backbone)	61	H-bond (backbone)	99
Arg 362	H-bond (water) (backbone)	67	-	-
Ser 129	H-bond (water) (backbone)	33	H-bond (sidechain)	42
Leu 210	H-bond (water) (backbone)	33	H-bond (backbone)	59
Gln 360	H-bond (sidechain)	86	-	-
Asp 215	-	-	H-bond (water) (sidechain)	98
Asn 361	-	-	H-bond (water) (backbone)	48
Asn 361	-	-	H-bond (backbone)	75
Gly 211	-	-	H-bond (water) (backbone)	47
Phe 128	-	-	Structural role	-

A water molecule of the form residue-water-ligand mediates the interaction.