Molecular docking is a computational tool to understand the binding mode of ligands with the crystal structure of target protein, which is achieved by generatinga number of conformations (or poses) of a ligands within the active site of receptor and scoring them to identify the best binding conformation. An attempt toward designing of some pyridazinone derivatives against inflammation, as inhibitors of Cycloxygenase-2 (COX-2) molecule was carried out using in silico approaches of molecular docking studies. Binding conformations were compared with the co-crystallized inhibitor, complexed within the of 3D structure of target protein receptor COX-2 (PBD ID: 6 COX), used in docking simulation. The designed ligands exhibited good binding within the active site of receptor protein. But the Pyridazinone based ligands such as 3l, 3s, 3h and 3p were screened as the best potent hits, as potential inhibitors of COX-2, on the basis of molecular docking studies.
