Structure-based drug design of chromone antagonists of the adenosine A 2A receptor

Structure-based drug design of chromone antagonists of the adenosine A 2A receptor

The structure-guided optimisation of a hit series of chromone derivatives, previously identified using virtual screening of homology models of the adenosine A 2A receptor, has led to the discovery of potent, selective and ligand efficient antagonists. Lipophilic hotspots and calculated water network...

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Veröffentlicht in:MedChemComm 2014, Vol.5 (5), p.571-575
Hauptverfasser: Andrews, Stephen P., Mason, Jonathan S., Hurrell, Edward, Congreve, Miles
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creator Andrews, Stephen P.
Mason, Jonathan S.
Hurrell, Edward
Congreve, Miles
description The structure-guided optimisation of a hit series of chromone derivatives, previously identified using virtual screening of homology models of the adenosine A 2A 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.
doi_str_mv 10.1039/C3MD00338H
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title Structure-based drug design of chromone antagonists of the adenosine A 2A receptor
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