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Title: Étude Par Docking Moléculaire Des Dérivés De Pyrazole Tétrasubstituée Comme Inhibiteurs De la Cycloxygénase-2
Keywords: Virtual Molegro Docker; Molecular Docking; cyclooxygénase-2, inhibitor;, Hydrophobic interaction; Hydrogen bond.
Issue Date: Jun-2018
Abstract: Inflammation is part of the complex biological response of vascular tissues to harmful stimuli, such as pathogens, damaged cells, or irritants. Cyclooxygenase-2 (COX-2) an important role in inflammation and thus they act as a promising molecular target for the treatment of many inflammatory diseases. The aim of this study is to reveal the binding mode and hydrogen bond interactions of novel pyrazoles with Cyclooxygenase-2 enzyme. In the present study; we describe the molecular docking studies for a series of 30 novel pyrazoles against COX-2 using Glide tool (Le logiciel Molegro Virtuel Docker (MVD)). Molecular docking study suggested that L9, L10,L14 ,L22 et L24 to be potent inhibitors of COX-2,The docking results indicated that best of the compounds have shown hydrogen bond interactions with Phe518, Tyr355 et Lle 517 and hydrophobic contacts with His90, Tyr385,Trp387 and Ser353. Moreover, Mol inspiration and ADMETSAR web servers used to calculate ADMET and physicochemical properties of the target compounds respectively. None of the five best compounds violated Lipinski’s and admet parameters, making them potentially promising agents for biological activities. These finding provides a potential strategy towards developing COX-2 inhibitors.
Appears in Collections:Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie (FSESNV)

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