Computer aided drug design through molecular docking: Identification of selective COX-2 inhibitorsas potential NSAIDs

Background and Aim: From the ages, NSAIDs are having a prominent role in antiinflammatory action and pain management. But on other hand it is having numerous adverse effects like when NSAIDs are orally administered they can cause gastric mucosal and renal damage. Recently, introduced curcumin and its derivatives have shown improved activities with reducing adverse effect of the NSAIDs. Moreover, curcumin showed the effects on the cellular target sites in variety of diseases. To impede the adverse effects of NSAIDs particularly celecoxib a selective COX inhibitor has been combined with curcumin to design the new ligands in this study. Methods: The AutoDockVina (ADT) 1.5.6 software is used for molecular docking purposes. The molecular structures were drawn in ChemBiodraw ultra and by the help of ChemBiodraw 3D, all structures were energy minimized by MM2 method and converted to pdb, extention file which is readable at the ADT interface. Results: The newly designed ligands studied through molecular docking on COX-1 and COX-2 proteins through AutodockVina molecular modeling software. Sb1 toSb7 derivatives come up with remarkable binding affinity and among them Sb3 found most potent and selective to COX-2 isoenzyme. Conclusion: Among the designed ligand Sb3 which found selective COX-2 inhibitor could serve as a potential alternate with better antiinflammatory properties and reduced adverse effects accompanied with NSAIDs.