Synthesis, In Vivo Anti-Inflammatory Activity, and Molecular Docking Studies of New Isatin Derivatives

Table 4

Binding interactions of cyclooxygenase enzyme.

Compounds	COX-1	COX-2	Hydrogen bonds		Aromatic bonds		Hydrophobic bonds
			Dist.	Amino acid	Dist.	Amino acid	Dist.	Amino acid
VIIc	−8.03	−57.27	2.073	Gln275	4.702	His193
			2.354
VIId	−9.17	−62.02	2.073	Gln275	5.211	His193
			2.496
VIIf	−8.94	−58.18	2.378	Gln275	4.198	His193	4.473	Lys197
			2.51				3.975	Asn217
							3.295	His218
							4.336	Gly221
							4.675	Glu222
							3.663	Gln275
Indomethacin	−18.91	−57.37					4.865	Lys201
							4.396	Ile260
							3.802	Val277
Celecoxib	−10.8	65.05					4.356	Leu280
							4.909	Val277
							4.953	Glu276
							4.986	Arg208
							4.589	Lys197
							2.305	Gln275