1350835-99-2Relevant academic research and scientific papers
Identification of novel adenosine A2A receptor antagonists by virtual screening
Langmead, Christopher J.,Andrews, Stephen P.,Congreve, Miles,Errey, James C.,Hurrell, Edward,Marshall, Fiona H.,Mason, Jonathan S.,Richardson, Christine M.,Robertson, Nathan,Zhukov, Andrei,Weir, Malcolm
, p. 1904 - 1909 (2012/05/19)
Virtual screening was performed against experimentally enabled homology models of the adenosine A2A 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, pKI = 7.5-8.5, 13- to >100-fold selective versus adenosine A1; 14-16 from 1, pKI = 7.9-9.0, 19- to 59-fold selective).
