Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

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Abstract

Molecular docking of 6-halo-2,3-disubstituted-4(3H)-quinazolinone derivatives as COX-II inhibitors

Author(s): Ahmad F. Eweas

Non-steroidal anti-inflammatory drugs (NSAID’s) are considered one of the most commonly prescribed drugs all over. The most recent and powerful NSAID’s are COX-II inhibitors; which are clinically effective antiinflammatory agents with less gastrointestinal and renal toxicity, yet they had serious side effects like myocardial infarction. Therefore, there is still a need to develop better therapeutically effective and tolerable COX-II inhibitors. In this study, screening of various 2,3-disubstituted-4(3H)-quinazolinones, using the Molsoft ICM 3.5; a docking software; against the COX-II enzyme is reported. Various molecular structures of ligands were docked and scored to identify structurally similar ligands to celecoxib (reference ligand) in binding interaction to COX-II binding site. The results show that 2,3-disubstituted-4(3H)-quinazolinones moiety with cyclohexyl at C-2, and aryl moiety at N-3 binds directly or indirectly to the ring system with high binding affinity. The docked ligand has orientations completely different from that of the reference drug celecoxib.


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