Structural Modification of Ibuprofen as new NSAIDs via DFT, Molecular Docking and Pharmacokinetics Studies

Inflammations generate uneasiness. This study adopts quantum mechanical and molecular docking approach to model explore twenty derivatives of ibuprofen as potential non-steroidal anti-inflammatory drug candidates taking the standard. Optimization calculation drug-like chemical parameters compounds were conducted at DFT/B3LYP/6-31G* level theory. Binding affinity, interaction inhibition drug-candidates with human COX-2 receptor investigated using studies. Pharmacokinetic properties studied. The interact effectively spontaneously via hydrogen bonding π-π stacking great binding affinity. energy gap, global hardness softness, suggest that they are kinetically unstable, more chemically reactive than parent effective electron donors. From pharmacokinetic studies, all not substrates permeability glycoprotein (suggesting reduced therapeutic failure), efficiently permeable skin, can be absorbed by intestine cross blood brain barrier. Some CYP1A2, CYP2D6 CYP3A4 inhibitors. All exhibit comparable drug-likeness standard