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Articles

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis

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By Antonios Kolocouris, Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini
| chemrxiv.org
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis 2019-08-05T15:40:20Z (GMT) by Panagiotis Lagarias Kerry Barkan Eva Tzortzini Eleni Vrontaki Margarita Stampelou Graham Ladds Antonios Kolocouris Adenosine A3 receptor (A3R), is a promising drug target against cancer cell proliferation. Currently there is no experimentally determined structure of A3R.
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Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments

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By Antonios Kolocouris, Dimitrios Stamatis, Panagiotis Lagarias, Kerry Barkan
| chemrxiv.org
Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments 2019-07-22T16:46:00Z (GMT) by Dimitrios Stamatis Panagiotis Lagarias Kerry Barkan Eleni Vrontaki Graham Ladds Antonios Kolocouris The study aimed at highlighting features of the still-unsolved A3R that are important for IB-MECA and NECA binding and may be used for the design of effective ligands using computational and mutagenesis studies.
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