Synthesis, biological evaluation, and docking studies of tetrahydrofuran- cyclopentanone- and cyclopentanol-based ligands acting at adrenergic α₁- and serotonine 5-HT1A receptors

J Med Chem. 2012 Jan 12;55(1):23-36. doi: 10.1021/jm200421e. Epub 2011 Dec 22.

Abstract

A series of aralkylphenoxyethylamine and aralkylmethoxyphenylpiperazine compounds was synthesized and their in vitro pharmacological profile at both 5-HT(1A) receptors and α(1)-adrenoceptor subtypes was measured by binding assay and functional studies. The results showed that the replacement of the 1,3-dioxolane ring by a tetrahydrofuran, cyclopentanone, or cyclopentanol moiety leads to an overall reduction of in vitro affinity at the α(1)-adrenoceptor while both potency and efficacy were increased at the 5-HT(1A) receptor. A significant improvement of 5-HT(1A)/α(1) selectivity was observed in some of the cyclopentanol derivatives synthesized (4acis, 4ccis and trans). Compounds 2a and 4ccis emerged as novel and interesting 5-HT(1A) receptor antagonist (pK(i) = 8.70) and a 5-HT(1A) receptor partial agonist (pK(i) = 9.25, pD(2) = 9.03, E(max) = 47%, 5-HT(1A)/α(1a) = 69), respectively. Docking studies were performed at support of the biological data and to elucidate the molecular basis for 5-HT(1A) agonism/antagonism activity.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Aorta, Thoracic / drug effects
  • Aorta, Thoracic / physiology
  • Binding Sites
  • CHO Cells
  • Cricetinae
  • Cricetulus
  • Cyclopentanes / chemical synthesis*
  • Cyclopentanes / chemistry
  • Cyclopentanes / pharmacology
  • Drug Partial Agonism
  • Furans / chemical synthesis*
  • Furans / chemistry
  • Furans / pharmacology
  • HeLa Cells
  • Humans
  • In Vitro Techniques
  • Ligands
  • Male
  • Models, Molecular
  • Piperazines / chemical synthesis*
  • Piperazines / chemistry
  • Piperazines / pharmacology
  • Radioligand Assay
  • Rats
  • Receptor, Serotonin, 5-HT1A / metabolism*
  • Receptors, Adrenergic, alpha-1 / metabolism*
  • Serotonin 5-HT1 Receptor Agonists / chemical synthesis*
  • Serotonin 5-HT1 Receptor Agonists / chemistry
  • Serotonin 5-HT1 Receptor Agonists / pharmacology
  • Serotonin 5-HT1 Receptor Antagonists / chemical synthesis*
  • Serotonin 5-HT1 Receptor Antagonists / chemistry
  • Serotonin 5-HT1 Receptor Antagonists / pharmacology
  • Spleen / drug effects
  • Spleen / physiology
  • Stereoisomerism
  • Structure-Activity Relationship
  • Vas Deferens / drug effects
  • Vas Deferens / physiology

Substances

  • ((5,5-diphenyloxolan-2-yl)methyl)(2-phenoxyethyl)amine
  • 5-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)-2,2-diphenylcyclopentan-1-ol
  • Cyclopentanes
  • Furans
  • Ligands
  • Piperazines
  • Receptors, Adrenergic, alpha-1
  • Serotonin 5-HT1 Receptor Agonists
  • Serotonin 5-HT1 Receptor Antagonists
  • Receptor, Serotonin, 5-HT1A