Ontology highlight
ABSTRACT:
SUBMITTER: Huang X
PROVIDER: S-EPMC11320584 | biostudies-literature | 2024 Aug
REPOSITORIES: biostudies-literature
Huang Xianglin X Chorianopoulou Anna A Kalkounou Panagoula P Georgiou Maria M Pousias Athanasios A Davies Amy A Pearce Abigail A Harris Matthew M Lambrinidis George G Marakos Panagiotis P Pouli Nicole N Kolocouris Antonios A Lougiakis Nikolaos N Ladds Graham G
Journal of medicinal chemistry 20240729 15
Antagonism of the human adenosine A<sub>3</sub> receptor (hA<sub>3</sub>R) has potential therapeutic application. Alchemical relative binding free energy calculations of <b>K18</b> and <b>K32</b> suggested that the combination of a 3-(2,6-dichlorophenyl)-isoxazolyl group with 2-pyridinyl at the ends of a carbonyloxycarboximidamide group should improve hA<sub>3</sub>R affinity. Of the 25 new analogues synthesized, <b>37</b> and <b>74</b> showed improved hA<sub>3</sub>R affinity compared to <b>K18 ...[more]