Identification of Novel Adenosine A2A Receptor Antagonists by Virtual Screening
Journal of Medicinal Chemistry2012Vol. 55(5), pp. 1904–1909
Citations Over TimeTop 10% of 2012 papers
Christopher J. Langmead, Stephen P. Andrews, Miles Congreve, James C. Errey, Edward Hurrell, Fiona H. Marshall, Jonathan S. Mason, Christine M. Richardson, N.J. Robertson, Andrei Zhukov, Malcolm Weir
Abstract
Virtual screening was performed against experimentally enabled homology models of the adenosine A(2A) receptor, identifying a diverse range of ligand efficient antagonists (hit rate 9%). By use of ligand docking and Biophysical Mapping (BPM), hits 1 and 5 were optimized to potent and selective lead molecules (11-13 from 5, pK(I) = 7.5-8.5, 13- to >100-fold selective versus adenosine A(1); 14-16 from 1, pK(I) = 7.9-9.0, 19- to 59-fold selective).
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