3D pharmacophore based virtual screening of A 2A adenosine receptor antagonists.
A(2A) adenosine receptor (A(2A)AR) 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 A(2A)AR 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 A(2A)AR antagonist development.
Wei
Jing
J
Tianjin Key Laboratory for Modern Drug Delivery & High-Efficiency, School of Pharmaceutical Science and Technology, Tianjin University, 92 Weijin Road, Nankai District, Tianjin 300072, PR China.
Qu
Wanlu
W
Ye
Yingda
Y
Gao
Qingzhi
Q
D058917:Adenosine A2 Receptor Antagonists; D001665:Binding Sites; D016503:Drug Delivery Systems; D055808:Drug Discovery / Q000379:methods*; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D043705:Receptor, Adenosine A2A / Q000737:chemistry / Q000378:metabolism; D015203:Reproducibility of Results; D014230:Triazoles / Q000737:chemistry / Q000378:metabolism
D058917:Adenosine A2 Receptor Antagonists; D004791:Enzyme Inhibitors; D043705:Receptor, Adenosine A2A; D014230:Triazoles