title: Structural basis of the dynamic mechanism of ligand binding to cyclooxygenase.
abstract: Molecular modeling studies performed on the two cyclooxygenase (COX) isozymes suggest that the cavity at the mouth of the active site on the membrane domain that may act as an actual binding site of COX ligands. Actual docking of different inhibitors at this site provides a structural basis to explain the dynamics of COX inhibition.
authors.affiliation: Dept. d'Enginyeria Quimica, UPC, ETSEIB, Barcelona, Spain.
authors.forename: O
authors.initials: O
authors.lastname: Llorens
authors.forename: J J
authors.initials: JJ
authors.lastname: Perez
authors.forename: A
authors.initials: A
authors.lastname: Palomer
authors.forename: D
authors.initials: D
authors.lastname: Mauleon
mesh_terms: D000818:Animals; D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000737:chemistry / Q000494:pharmacology; D001665:Binding Sites; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D005480:Flurbiprofen / Q000737:chemistry / Q000494:pharmacology; D006860:Hydrogen Bonding; D007527:Isoenzymes / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D011451:Prostaglandin-Endoperoxide Synthases / Q000737:chemistry*; D011485:Protein Binding; D011720:Pyrazoles / Q000737:chemistry / Q000494:pharmacology; D012756:Sheep
chemical_list: D000894:Anti-Inflammatory Agents, Non-Steroidal; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D007527:Isoenzymes; D008024:Ligands; D011720:Pyrazoles; C090859:1-((4-methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole; D005480:Flurbiprofen; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; D011451:Prostaglandin-Endoperoxide Synthases