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In Silico Insights Toward the Exploration of Adenosine Receptors Ligand Recognition

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Purinergic Receptors and their Modulators

Part of the book series: Topics in Medicinal Chemistry ((TMC,volume 41))

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Abstract

Adenosine receptors have been studied for many years now, their structures have been resolved and many of the determinants for their interaction patterns have been highlighted. Nevertheless, they still represent extremely fascinating but challenging biological targets, and much effort has been put by both academic and industrial drug discovery groups into finding novel and proficient molecular candidates for the regulations of these purinergic species. Computational methods have been vastly implemented for the research of adenosine receptors modulators, allowing to speed up and optimize the development of potent and selective compounds. In this paper, we describe the main computer-based methods that have been used and that are still exploited in this field, reporting also many of the cases in which their application brought to light novel and promising molecular species with great therapeutic potential. While the research on adenosine receptors is still very open, the evolution and amelioration of computational approaches is expected to fill the gaps that we still miss about these beautiful targets, in a way that we can better communicate with them, finally providing valid and efficacious therapeutic solutions through their regulation.

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  1. Department of Pharmaceutical and Pharmacological Sciences, Molecular Modeling Section (MMS), University of Padova, Padova, Italy

    Davide Bassani & Stefano Moro

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  1. Davide Bassani
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  1. Department of Neurofarba, Pharmaceutical and Nutraceutical Section, University of Florence, Florence, Italy

    Vittoria Colotta

  2. Department of Neurofarba, Pharmaceutical and Nutraceutical Section, University of Florence, Florence, Italy

    Claudiu T. Supuran

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Bassani, D., Moro, S. (2023). In Silico Insights Toward the Exploration of Adenosine Receptors Ligand Recognition. In: Colotta, V., Supuran, C.T. (eds) Purinergic Receptors and their Modulators. Topics in Medicinal Chemistry, vol 41. Springer, Cham. https://doi.org/10.1007/7355_2023_164

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