Design, Molecular Docking Studies, Synthesis and Characterization of some New 4,5-dihydro-1H- Pyrazole-1-yl acetate Derivatives as Cyclooxygenase Inhibitors

Abstract

To develop novel anti-inflammatory scaffolds, a new series of 4, 5-dihydro-1H- pyrazole-1-yl acetate derivatives synthesized through different chemical reactions and validated employing spectral and elemental data. To examine the interactions of these derivatives, which are thought to have anti-inflammatory effects, with cyclooxygenase-2 (COX-2) enzyme, docking studies were carried out on this enzyme. COX-2 enzyme (3LN1) was selected from the protein data bank for docking studies. The molecular docking study was applied by using Glide docking tool under Schrodinger (Maestro 11.1) software (Schrodinger, 2017). As a result of the docking process on COX-2 enzymes, the 4, 5-dihydro-1H-pyrazole ring was found to be important in its interactions with the COX-2 enzyme. The inclusion of a bulky group in the construct may eliminate some interactions with the COX-2 enzyme. To better elucidate the inhibition properties of enzymes, this study should be supported by in vitro and in vivo COX inhibition tests.