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Molecular Docking studies of Novel Flavones as Cyclooxygenase- 2 (Cox 2) Inhibitors


Reshma N Tendulkar Supriya S Mahajan

Abstract

Cyclooxygenase (COX, prostaglandin endoperoxide synthase) enzymes catalyze the biological oxidation of arachidonic acid (AA) to prostaglandin H2. These enzymes are biosynthesized in all tissues of the human body and elicit a variety of pharmacological effects. Some beneficial effects are the support of renal and platelet functions and gastrointestinal (GI) protection. Other non-beneficial effects are the pain, fever and symptoms associated with the inflammatory response. The enzyme COX-2 is an inducible form, expressed during inflammation. The aim of this study is to reveal the binding mode and hydrogen bond interactions of novel flavones with Cyclooxygenase- 2 enzyme. In the present study; we describe the molecular docking studies for a series of 25 novel flavones against COX-2 using Glide tool (Maestro ver. 9.10 of Schrodinger software). The docking results indicated that most of the compounds have shown hydrogen bond interactions with Tyr385,Tyr355,Trp387and Arg120and hydrophobic contacts with Val349,Leu352,Leu117,Tyr348 . Hence, the above docking study results indicate that the binding affinity and hydrogen bond interactions of these molecules with respect to amino acid residues can be supportive evidence to carry out further studies in designing structure-based newer molecules with COX-2 inhibitory activity.



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