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

Ahmad F. Eweas

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.

PDF

Select your language of interest to view the total content in your interested language