title: Identification of aquaporin 4 inhibitors using in vitro and in silico methods.
abstract: The in vitro inhibitory effects and in silico docking energies of 18 compounds with respect to aquaporin 4 (AQP4) were investigated. More than half of the compounds tested showed inhibitory activity in the in vitro functional assay and included the 5-HT(1B/1D) agonists sumatriptan, and rizatriptan. Moreover, the observed inhibitory activity of the compounds used in this study at 20 microM showed a strong correlation with their in silico docking energies, r(2)=0.64, which was consistent with that found in previous studies. The AQP4 inhibitory IC(50) values of three compounds, 2-(nicotinamido)-1,3,4-thiadiazole, sumatriptan and rizatriptan, were subsequently found to be 3, 11, and 2 microM, respectively.
authors.affiliation: Center for Integrated Human Brain Science, Brain Research Institute, University of Niigata, Chuo-ku, 1 Asahi Machi Dori, Niigata 951-8585, Japan.
authors.forename: Vincent J
authors.initials: VJ
authors.lastname: Huber
authors.forename: Mika
authors.initials: M
authors.lastname: Tsujita
authors.forename: Tsutomu
authors.initials: T
authors.lastname: Nakada
mesh_terms: D051401:Aquaporin 4 / Q000037:antagonists & inhibitors*; D003198:Computer Simulation; D006801:Humans; D020128:Inhibitory Concentration 50; D017366:Serotonin Receptor Agonists / Q000494:pharmacology; D018170:Sumatriptan / Q000494:pharmacology; D014230:Triazoles / Q000494:pharmacology; D014363:Tryptamines / Q000494:pharmacology; D014662:Vasoconstrictor Agents / Q000494:pharmacology
chemical_list: D051401:Aquaporin 4; D017366:Serotonin Receptor Agonists; D014230:Triazoles; D014363:Tryptamines; D014662:Vasoconstrictor Agents; C093622:rizatriptan; D018170:Sumatriptan