title: Pharmacophore mapping and in silico screening to identify new potent leads for A(2A) adenosine receptor as antagonists.
abstract: A(2A) adenosine receptor (AR) antagonists play an important role in neurodegenerative diseases like Parkinson's disease. A 3D-QSAR study of A(2A) AR antagonists, was taken up to design best pharmacophore model. The pharmacophoric features (ADHRR) containing a hydrogen bond acceptor (A), a hydrogen bond donor (D), a hydrophobic group (H) and two aromatic rings (R), is projected as the best predictive pharmacophore model. The QSAR model was further treated as a template for in silico search of databases to identify new scaffolds. The binding patterns of the leads with A(2A) AR are analysed using docking studies and novel potent ligands of A(2A) AR are projected.
authors.affiliation: Department of Chemistry, Nizam College, Osmania University, Basheerbagh, Hyderabad, Andhra Pradesh, India.
authors.forename: Kiran Kumar
authors.initials: KK
authors.lastname: Mustyala
authors.forename: Annapurna Renee
authors.initials: AR
authors.lastname: Chitturi
authors.forename: Prameela Subhashini
authors.initials: PS
authors.lastname: Naikal James
authors.forename: Uma
authors.initials: U
authors.lastname: Vuruputuri
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006801:Humans; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D058915:Purinergic P1 Receptor Antagonists; D021281:Quantitative Structure-Activity Relationship; D043705:Receptor, Adenosine A2A / Q000737:chemistry* / Q000378:metabolism*; D054852:Small Molecule Libraries
chemical_list: D058915:Purinergic P1 Receptor Antagonists; D043705:Receptor, Adenosine A2A; D054852:Small Molecule Libraries