Computational analysis of COX-1 & COX-2 and finding out their potent inhibitors.

The various NSAID's known to the scientists till date, reduces fever and inflammation when the body gets overzealous in its defenses against infection and damage but it may slows blood flow and blood clotting, reducing the chance of stroke and heart attack in susceptible individuals. Three-dimensional structures of pharmacologically important macromolecules offer a route to the discovery of new drugs. Understanding the macromolecule-ligand interactions and validation of method used for docking and virtual screening of chemical databases is crucial step in structure-based design. We therefore carried out molecular docking for structurally diverse COX-1/COX-2 inhibitors including traditional NSAIDs and Autodock 4.1.2. The complete computational analysis has revealed the best possible ligands combinations for the selective inhibition of COX-2 and COX-1. 3-D Structure of COX-2 has been predicted using the homology modeling tools. Results of docking of bound ligands like Tenoxicam and Valdecoxib have given the best binding scores Autodock.4.1.2. Molecular docking of structurally diverse selective COX-2 and COX-1 inhibitors has been successfully carried out. [ABSTRACT FROM AUTHOR]