International Journal of Spectroscopy / 2016 / Article / Tab 3

Research Article

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. numberCompound nameInteracting atom (protein/cofactor)Interacting atom (ligand)Interaction distance (Å)

1AceclofenacArg79N-H⋯O2.65
N-H⋯O2.73
Arg83N-H⋯O2.68

2Salicylic AcidTyr385O-H⋯O2.64
Ser530O-H⋯O2.76

3PiroxicamArg83N-H⋯O2.79
N-H⋯O3.22
Isf800O-H⋯O3.33
Tyr355O-H⋯O3.16