ArticleACS medicinal chemistry letters2012
Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists.
Article in ACS medicinal chemistry letters, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
4 citing papers in PubMed.
- Discovery of Potent and Selective AACS medicinal chemistry letters · 2017Article
- In search of novel ligands using a structure-based approach: a case study on the adenosine AJournal of computer-aided molecular design · 2016Article
- Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.Journal of chemical information and modeling · 2015Article
- Structure-based approaches to ligands for G-protein-coupled adenosine and P2Y receptors, from small molecules to nanoconjugates.Journal of medicinal chemistry · 2013Review
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
The structure-activity relationship (SAR) for a novel class of 1,2,4-triazole antagonists of the human A(2A) adenosine receptor (hA(2A)AR) was explored. Thirty-three analogs of a ligand that was discovered in a structure-based virtual screen against the hA(2A)AR were tested in hA(1), A(2A), and A(3) radioligand binding assays and in functional assays for the A(2B)AR subtype. As a series of closely related analogs of the initial lead, 1, did not display improved binding affinity or selectivity, molecular docking was used to guide the selection of more distantly related molecules. This resulted in the discovery of 32, a hA(2A)AR antagonist (K(i) 200 nM) with high ligand efficiency. In the light of the SAR for the 1,2,4-triazole scaffold, we also investigated the binding mode of these compounds based on docking to several A(2A)AR crystal structures.
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Registered trials
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