Scouting new sigma receptor ligands: Synthesis, pharmacological evaluation and molecular modeling of 1,3-dioxolane-based structures and derivatives

Eur J Med Chem. 2016 Apr 13:112:1-19. doi: 10.1016/j.ejmech.2016.01.059. Epub 2016 Feb 1.

Abstract

Herein we report the synthesis and biological activity of new sigma receptor (σR) ligands obtained by combining different substituted five-membered heterocyclic rings with appropriate σR pharmacophoric amines. Radioligand binding assay, performed on guinea pig brain membranes, identified 25b (1-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)-4-benzylpiperazine) as the most interesting compound of the series, displaying high affinity and selectivity for σ1R (pKiσ1 = 9.13; σ1/σ2 = 47). The ability of 25b to modulate the analgesic effect of the κ agonist (-)-U-50,488H and μ agonist morphine was evaluated in vivo by radiant heat tail-flick test. It exhibited anti-opioid effects on both κ and μ receptor-mediated analgesia, suggesting an agonistic behavior at σ1R. Docking studies were performed on the theoretical σ1R homology model. The present work represents a new starting point for the design of more potent and selective σ1R ligands.

Keywords: 1,3-Dioxolane; Piperazine; Piperidine; Receptor-mediated analgesia; Sigma receptors ligands; Sigma-1; Sigma-2.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Analgesics, Opioid / chemistry*
  • Analgesics, Opioid / pharmacology*
  • Analgesics, Opioid / therapeutic use
  • Animals
  • Brain / drug effects
  • Brain / metabolism
  • Dioxolanes / chemistry*
  • Dioxolanes / pharmacology*
  • Dioxolanes / therapeutic use
  • Guinea Pigs
  • Humans
  • Ligands
  • Models, Molecular
  • Molecular Docking Simulation
  • Morphine / pharmacology
  • Morphine / therapeutic use
  • Pain / drug therapy*
  • Pain / metabolism
  • Rats
  • Receptors, Opioid, kappa / metabolism
  • Receptors, Opioid, mu / metabolism
  • Receptors, sigma / metabolism*
  • Structure-Activity Relationship

Substances

  • Analgesics, Opioid
  • Dioxolanes
  • Ligands
  • Receptors, Opioid, kappa
  • Receptors, Opioid, mu
  • Receptors, sigma
  • Morphine