Route to Prolonged Residence Time at the Histamine H1 Receptor: Growing from Desloratadine to Rupatadine

Research output: Contribution to journalJournal articleResearchpeer-review

Documents

  • Reggie Bosma
  • Zhiyong Wang
  • Kooistra, Albert J.
  • Nick Bushby
  • Sebastiaan Kuhne
  • Jelle van den Bor
  • Michael J Waring
  • Chris de Graaf
  • Iwan J de Esch
  • Henry F Vischer
  • Robert J Sheppard
  • Maikel Wijtmans
  • Rob Leurs

Drug-target binding kinetics are an important predictor of in vivo drug efficacy, yet the relationship between ligand structures and their binding kinetics is often poorly understood. We show that both rupatadine (1) and desloratadine (2) have a long residence time at the histamine H1 receptor (H1R). Through development of a [3H]levocetirizine radiolabel, we find that the residence time of 1 exceeds that of 2 more than 10-fold. This was further explored with 22 synthesized rupatadine and desloratadine analogues. Methylene-linked cycloaliphatic or β-branched substitutions of desloratadine increase the residence time at the H1R, conveying a longer duration of receptor antagonism. However, cycloaliphatic substituents directly attached to the piperidine amine (i.e., lacking the spacer) have decreased binding affinity and residence time compared to their methylene-linked structural analogues. Guided by docking studies, steric constraints within the binding pocket are hypothesized to explain the observed differences in affinity and binding kinetics between analogues.

Original languageEnglish
JournalJournal of Medicinal Chemistry
Volume62
Issue number14
Pages (from-to)6630-6644
Number of pages15
ISSN0022-2623
DOIs
Publication statusPublished - 25 Jul 2019
Externally publishedYes

Number of downloads are based on statistics from Google Scholar and www.ku.dk


No data available

ID: 235971868