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.
No Supplementary Data
No Article Media
Document Type: Research Article
Publication date: 01 March 2010
More about this publication?
- Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.