Electronic-topological study of structurally diverse cyclooxygenase-2 inhibitors.
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.
Dimoglo
A
A
Gebze Institute of Technology, POB 141, Gebze/Kocaeli, 41400, Turkey. dimoglo@penta.gyte.edu.tr
Sim
E
E
Shvets
N
N
Ahsen
V
V
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
D000894:Anti-Inflammatory Agents, Non-Steroidal; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D007527:Isoenzymes; D051546:Cyclooxygenase 2; D011451:Prostaglandin-Endoperoxide Synthases