Route to Prolonged Residence Time at the Histamine H 1 Receptor: Growing from Desloratadine to Rupatadine
pmid: 31274307
pmc: PMC6750840
Route to Prolonged Residence Time at the Histamine H 1 Receptor: Growing from Desloratadine to Rupatadine
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.
- Vrije Universiteit Amsterdam Netherlands
- University of Amsterdam Netherlands
- ASTRAZENECA UK LIMITED United Kingdom
- AstraZeneca (United Kingdom) United Kingdom
- AstraZeneca (Sweden) Sweden
Time Factors, Cyproheptadine, Loratadine, Molecular Docking Simulation, Kinetics, SDG 3 - Good Health and Well-being, Histamine H1 Antagonists, Humans, Receptors, Histamine H1, Protein Binding
Time Factors, Cyproheptadine, Loratadine, Molecular Docking Simulation, Kinetics, SDG 3 - Good Health and Well-being, Histamine H1 Antagonists, Humans, Receptors, Histamine H1, Protein Binding
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