Title: 3D Pharmacophore Based Virtual Screening of A2A Adenosine Receptor Antagonists
VOLUME: 17 ISSUE: 3
Author(s):Jing Wei, Wanlu Qu, Yingda Ye and Qingzhi Gao
Affiliation:Tianjin Key Laboratory for Modern Drug Delivery&High-Efficiency, School of Pharmaceutical Science and Technology, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, P.R. China.
Keywords:A2A adenosine receptor antagonists, docking, pharmacophore based virtual library screening
Abstract: A2A adenosine receptor (A2AAR) antagonists are considered to be useful in cancer immunotherapy and vaccines and as potential drugs for the treatment of Parkinsons 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.
