3D Pharmacophore Based Virtual Screening of A2A Adenosine Receptor Antagonists

A2A adenosine receptor (A2AAR) antagonists are considered to be useful in cancer immunotherapy and vaccines and as potential drugs for the treatment of Parkinson's disease. To better understand the chemical features responsible for the recognition mechanism and the receptor-ligand interaction, we performed the molecular docking study using selective A2AAR antagonists and combined with a pharmacophore based virtual library screening. The putative binding mode for the antagonists served as the templates for pharmacophore modeling and a virtually generated library have been screened for novel A2AAR antagonist development.