Computational studies of the binding modes of A2a adenosine receptor antagonists
A molecular docking study was performed on several struc turally diverse A2A AR antagonists, including xanthines. and non-xanlhine type antagonists to investigate their binding modes with A2A adenosine receptor (AR). one of the four subtypes of AR. which is currently of great interest as a target for therapeutic intervention, in particular for Parkinsons disease. The high-affinity binding site was found to be a hy drophobic pocket with the involvement of hydrogen bonding interactions as well as π-π stacking interactions with the ligands. The detailed binding modes for both xanthine and non-xanthine type A2A antagonists were compared and the essential features were extracted and converted to data base searchable queries for virtual screening study of novel A2A AR an tagonists. Findings from this study are helpful for elucidating the binding pattern of A2A AR antagonists and for the design of novel active ligands.
Adenosine receptors A2A AR antagonists Binding mode Docking Pharmacophore Virtual screening
Y.Ye J.Wei X.Dai Q.Gao
School of Pharmaceutical Science and Technology, Tianjin University, Tianjin.China School of Pharmaceutical Science and Technology,Tianjin University, Tianjin.China Chemistry Department, XenoPort Inc., Santa Clara, CA, U.S.A.
国际会议
广州
英文
231-238
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）