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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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Publication details

The article was received on 04 Nov 2013, accepted on 30 Dec 2013 and first published on 21 Jan 2014


Article type: Concise Article
DOI: 10.1039/C3MD00338H
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Med. Chem. Commun., 2014,5, 571-575

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    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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