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Updated: May 24, 2026

Methods for the Discovery of Novel Compounds Modulating a Gamma-Aminobutyric Acid Receptor Type A Neurotransmission
Published on: August 16, 2018
Pharmacophore mapping and in silico screening to identify new potent leads for A(2A) adenosine receptor as
Kiran Kumar Mustyala1, Annapurna Renee Chitturi, Prameela Subhashini Naikal James
1Department of Chemistry, Nizam College, Osmania University, Basheerbagh, Hyderabad, Andhra Pradesh, India.
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.
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