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.

Keywords::

• A_2A adenosine receptor
• docking
• pharmacophore mapping
• PHASE
• virtual screening
• 3D-QSAR

Acknowledgment

The authors K.K.M. and A.R.C. are grateful to, The Head, Department of Chemistry and The Principal, Nizam College for the facilities and acknowledge Dr. P. Sarita Rajender, Ms. D. Ramasree, Ms. K. Bhargavi and Ms. M. Vasavi for helpful discussions.

Declaration of interest

The authors declare no conflict of interest. The authors alone are responsible for the content and writing of the paper.