Domoic Acid as a Lead for the Discovery of the First Selective Ligand for Kainate Receptor Subtype 5 (GluK5)

J Med Chem. 2024 Aug 22;67(16):14524-14542. doi: 10.1021/acs.jmedchem.4c01311. Epub 2024 Aug 12.

Abstract

Twenty-one simplified analogues of the natural product domoic acid were designed, synthesized, and then characterized at homomeric kainic acid (KA) receptors (GluK1-3,5). LBG20304 displays a high affinity for homomeric GluK5 receptors (IC50 = 432 nM) with a >40-fold selectivity over homomeric GluK1-3 subtypes and ≫100-fold selectivity over native AMPA and N-methyl d-aspartate receptors. Functional studies of LBG20304 on heteromeric GluK2/5 receptors show no agonist or antagonist functional response at 10 μM, while a concentration of 100 μM at neuronal slices (rat) shows low agonist activity. A molecular dynamics simulation of LBG20304, in a homology model of GluK5, suggests specific interactions with the GluK5 receptor and an occluded ligand binding domain, which is translated to agonist or partial agonist activity. LBG20304 is a new compound for the study of the role and function of the KA receptors with the aim of understanding the involvement of these receptors in health and disease.

MeSH terms

  • Animals
  • Drug Discovery
  • Humans
  • Kainic Acid* / analogs & derivatives
  • Kainic Acid* / metabolism
  • Kainic Acid* / pharmacology
  • Ligands
  • Molecular Dynamics Simulation*
  • Rats
  • Receptors, Kainic Acid* / agonists
  • Receptors, Kainic Acid* / antagonists & inhibitors
  • Receptors, Kainic Acid* / chemistry
  • Receptors, Kainic Acid* / metabolism
  • Structure-Activity Relationship

Substances

  • Receptors, Kainic Acid
  • Kainic Acid
  • domoic acid
  • Ligands
  • Gluk1 kainate receptor