Margarita Stampelou

Insights to the Binding of a Selective Adenosine A ₃ Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis

Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini et al. · Journal of Chemical Information and Modeling · 2019 · 29 citations

Pharmacological characterisation of novel adenosine A3 receptor antagonists

Kerry Barkan, Panagiotis Lagarias, Margarita Stampelou et al. · Scientific Reports · 2020 · 29 citations · Full text

Dual A1/A3 Adenosine Receptor Antagonists: Binding Kinetics and Structure−Activity Relationship Studies Using Mutagenesis and Alchemical Binding Free Energy Calculations

Margarita Stampelou, Anna Suchankova, Lakshiv Dhingra et al. · Journal of Medicinal Chemistry · 2022 · 15 citations · Full text

Discovery of a High Affinity Adenosine A₁/A₃ Receptor Antagonist with a Novel 7-Amino-pyrazolo[3,4-<i>d</i>]pyridazine Scaffold

Anna Suchankova, Margarita Stampelou, Klontiana Koutsouki et al. · ACS Medicinal Chemistry Letters · 2022 · 10 citations · Full text

Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A₃ Receptor

Margarita Stampelou, Graham Ladds, Antonios Kolocouris · The Journal of Physical Chemistry B · 2024 · 10 citations