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Issue 5, 2014
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Structure-based drug design of chromone antagonists of the adenosine A2A receptor

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Abstract

The structure-guided optimisation of a hit series of chromone derivatives, previously identified using virtual screening of homology models of the adenosine A2A receptor, has led to the discovery of potent, selective and ligand efficient antagonists. Lipophilic hotspots and calculated water networks were modelled within the receptor binding site to facilitate rational ligand design.

Graphical abstract: Structure-based drug design of chromone antagonists of the adenosine A2A receptor

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Article information


Submitted
04 Nov 2013
Accepted
30 Dec 2013
First published
21 Jan 2014

Med. Chem. Commun., 2014,5, 571-575
Article type
Concise Article
Author version available

Structure-based drug design of chromone antagonists of the adenosine A2A receptor

S. P. Andrews, J. S. Mason, E. Hurrell and M. Congreve, Med. Chem. Commun., 2014, 5, 571
DOI: 10.1039/C3MD00338H

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