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Journal of Medicinal Chemistry
Article
License: CC BY NC ND
Data sources: UnpayWall
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PubMed Central
Other literature type . 2019
Data sources: PubMed Central
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Route to Prolonged Residence Time at the Histamine H 1 Receptor: Growing from Desloratadine to Rupatadine

Growing from desloratadine to rupatadine
Authors: Reggie Bosma; Zhiyong Wang; Albert J. Kooistra; Nick Bushby; Sebastiaan Kuhne; Jelle van den Bor; Michael J. Waring; +6 Authors

Route to Prolonged Residence Time at the Histamine H 1 Receptor: Growing from Desloratadine to Rupatadine

Abstract

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.

Keywords

Time Factors, Cyproheptadine, Loratadine, Molecular Docking Simulation, Kinetics, SDG 3 - Good Health and Well-being, Histamine H1 Antagonists, Humans, Receptors, Histamine H1, Protein Binding

  • BIP!
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    18
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
18
Top 10%
Average
Top 10%
Green
hybrid