"Molecular Drug Design and Docking Study of Novel N- substituted Celecoxib Derivatives as Selective Cyclooxygenase-2 Inhibitors"

Abstract

Celecoxib is one of the best potent nonsteroidal anti-inflammatory drug (NSAID) used as cyclooxygenase-2 (COX-2) selective inhibitor. For decades it effectively used in pain and inflammation treatment because the ability of reducing prostaglandin (PG) synthesis by obstruct the transformation of arachidonic acid to PGH2. But several serious side effects synchronized includes kidney failure, nausea, gastrointestinal tract bleeding, myocardial infarction, abdominal pain, and finally diarrhea. In this paper, a total of 155 Celecoxib derivatives were successfully docked inside crystal structure of cyclooxygenase-2 (COX-2) enzyme to estimate the potency of each derivative to bind inside active site. The highest twenty effective derivatives were recorded with docking score range of (-16.997 to -14.611) kcal/mol.