title: Electronic-topological study of structurally diverse cyclooxygenase-2 inhibitors.
abstract: A large series of cyclooxygenase-2 (COX-2) inhibitors with diverse skeletons were investigated by means of the Electronic-Topological Method. A system for the COX-2 inhibitor activity prognostication was built with 6 pharmacophores and 6 anti-pharmacophores. The forecasting ability of the system was also tested on different structures, which differ from those that characterize the series studied.
authors.affiliation: Gebze Institute of Technology, POB 141, Gebze/Kocaeli, 41400, Turkey. dimoglo@penta.gyte.edu.tr
authors.forename: A
authors.initials: A
authors.lastname: Dimoglo
authors.forename: E
authors.initials: E
authors.lastname: Sim
authors.forename: N
authors.initials: N
authors.lastname: Shvets
authors.forename: V
authors.initials: V
authors.lastname: Ahsen
mesh_terms: D000465:Algorithms; D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000737:chemistry*; D051546:Cyclooxygenase 2; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry*; D004563:Electrochemistry; D007527:Isoenzymes / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011451:Prostaglandin-Endoperoxide Synthases / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D000894:Anti-Inflammatory Agents, Non-Steroidal; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D007527:Isoenzymes; D051546:Cyclooxygenase 2; D011451:Prostaglandin-Endoperoxide Synthases