3D Pharmacophore Based Virtual Screening of A2A Adenosine Receptor Antagonists

摘要：

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 has been screened for novel A2AAR antagonist development.

关键词： A2A adenosine receptor antagonists docking pharmacophore based virtual library screening

作者: Jing Wei Wanlu Qu Yingda Ye Qingzhi Gao

作者单位: Tianjin Key Laboratory for Modern Drug Delivery & High-Efficiency, School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, China

会议类型: 国际会议

会议名称: International Symposium on Crystal Engineering and Drug Delivery System 2009(2009晶体工程与药物传送系统国际会议)

会议地点: 天津

会议语种:英文

页码: 435-448

在线出版日期: 2009-09-05（万方平台首次上网日期，不代表论文的发表时间）