Identification of aquaporin 4 inhibitors using in vitro and in silico methods

Bioorg Med Chem. 2009 Jan 1;17(1):411-7. doi: 10.1016/j.bmc.2007.12.040. Epub 2008 Jan 7.


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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Aquaporin 4 / antagonists & inhibitors*
  • Computer Simulation*
  • Humans
  • Inhibitory Concentration 50
  • Serotonin Receptor Agonists / pharmacology
  • Sumatriptan / pharmacology
  • Triazoles / pharmacology
  • Tryptamines / pharmacology
  • Vasoconstrictor Agents / pharmacology


  • Aquaporin 4
  • Serotonin Receptor Agonists
  • Triazoles
  • Tryptamines
  • Vasoconstrictor Agents
  • rizatriptan
  • Sumatriptan