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Curr Pharm Des. 2019;25(7):774-782. doi: 10.2174/1381612825666190306162006.

Recent Advances in the In-silico Structure-based and Ligand-based Approaches for the Design and Discovery of Agonists and Antagonists of A2A Adenosine Receptor.

Author information

1
College of Health Sciences, University of KwaZulu-Natal, P. O. Box: 4000, Westville, Durban, South Africa.
2
Faculty of Pharmacy, Philadelphia University, P. O. Box: 19392 - Amman, Jordan.
3
Faculty of Science, The University of Jordan, Amman, 11942, Jordan.

Abstract

A2A receptor belongs to the family of GPCRs, which are the most abundant membrane protein family. Studies in the last few decades have shown the therapeutic applications of A2A receptor in various diseases. In the present mini-review, we have discussed the recent progress in the in-silico studies of the A2A receptor. Herein, we described the different structures of A2A receptor, the discovery of new agonists and antagonists using virtualscreening/ docking, pharmacophore modeling, and QSAR based pharmacophore modeling. We have also discussed various molecular dynamics (MD) simulations studies of A2A receptor in complex with ligands.

KEYWORDS:

A2A receptor; GPCR; MD simulations; in-silico; pharmacophore modeling; virtual screening.

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