Quantum Chemical Calculations and Molecular Docking Studies of Some NSAID Drugs (Aceclofenac, Salicylic Acid, and Piroxicam) as 1PGE Inhibitors

Table 3

Molecular interaction analysis of compounds I, II, and III docking hits.

S. number	Compound name	Interacting atom (protein/cofactor)	Interacting atom (ligand)	Interaction distance (Å)
1	Aceclofenac	Arg79	N-H⋯O	2.65
			N-H⋯O	2.73
		Arg83	N-H⋯O	2.68
2	Salicylic Acid	Tyr385	O-H⋯O	2.64
		Ser530	O-H⋯O	2.76
3	Piroxicam	Arg83	N-H⋯O	2.79
			N-H⋯O	3.22
		Isf800	O-H⋯O	3.33
		Tyr355	O-H⋯O	3.16