AIMC Topic: Adenosine A2 Receptor Antagonists

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Deep learning-based design and screening of benzimidazole-pyrazine derivatives as adenosine A receptor antagonists.

Journal of biomolecular structure & dynamics Dec 22, 2023
The Adenosine A receptor (AAR) is considered a novel potential target for the immunotherapy of cancer, and AAR antagonists have an inhibitory effect on tumor growth, proliferation, and metastasis. In our previous studies, we identified a class of ben...
Humans Molecular Docking Simulation Drug Design Deep Learning Protein Binding Pyrazines Structure-Activity Relationship Molecular Structure Molecular Dynamics Simulation Benzimidazoles Adenosine A2 Receptor Antagonists Receptor, Adenosine A2B
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Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking.

PLoS computational biology Mar 19, 2021
Adenosine receptors (ARs) have been demonstrated to be potential therapeutic targets against Parkinson's disease (PD). In the present study, we describe a multistage virtual screening approach that identifies dual adenosine A1 and A2A receptor antago...
Humans Molecular Docking Simulation Drug Discovery Deep Learning Protein Binding Parkinson Disease Receptor, Adenosine A2A Adenosine A1 Receptor Antagonists Adenosine A2 Receptor Antagonists
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