Molecular modeling approaches for the discovery of adenosine A2B receptor antagonists: current status and future perspectives
| Autor: | Rakesh K. Tekade, A. M. Y. Jaber, Balakumar Chandrasekaran, Pran Kishore Deb, Raghuprasad Mailavaram |
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| Rok vydání: | 2019 |
| Předmět: |
0301 basic medicine
Pharmacology Quantitative structure–activity relationship Molecular model Chemistry Computational biology Adenosine receptor Molecular Docking Simulation 03 medical and health sciences 030104 developmental biology 0302 clinical medicine 030220 oncology & carcinogenesis Drug Discovery Homology modeling Pharmacophore Receptor G protein-coupled receptor |
| Zdroj: | Drug Discovery Today. 24:1854-1864 |
| ISSN: | 1359-6446 |
| DOI: | 10.1016/j.drudis.2019.05.011 |
| Popis: | Adenosine receptors (ARs) are classified as A1, A2A, A2B, and A3 subtypes belonging to the superfamily of G-protein-coupled receptors (GPCRs). Several molecular modeling approaches have been developed for A2BAR and its antagonists, from the construction of a homology model, molecular docking, molecular dynamics (MD) simulations, and 3D quantitative structure-activity relationship (QSAR) modeling to pharmacophore modeling, each of which has different objectives and outcomes. In this review, we provide a systematic outline of advances in molecular modeling approaches towards A2BAR for deducing its structure and interactions with various types of antagonist. The information, methods and perspectives presented here provides impetus for medicinal chemists to discover potential ligands that can bind selectively with higher affinity to A2BAR. |
| Databáze: | OpenAIRE |
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