DESIGN AND IN SILICO ANALYSIS OF RING-A MONOSUBSTITUTED CHALCONES AS POTENTIAL ANTI-INFLAMMATORY AGENTS

A 51-membered library of simple chalcones bearing a single substituent on ring-A was rationally designed. All the compounds therein were minimized using CORINA software and the target protein cyclooxygenase (COX) was normalized using CHIRON energy minimization server. Subsequently, each member of the library was docked onto an optimal, energy-minimized conformation of the human cyclooxygenase target using ArgusLab and AutoDock programs. About ten of these ligands had high docking scores, exhibited drug-likeliness and appeared to have enhanced binding to COX compared to the clinical anti-inflammatory agent - ibuprofen.