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Computational study on the effect of deuteration on the ligand binding to the adenosine A2A receptor

Hok, Lucija (2023) Computational study on the effect of deuteration on the ligand binding to the adenosine A2A receptor. Doctoral thesis, Sveučilište u Zagrebu, Prirodoslovno-matematički fakultet.

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By utilising a series of modern computational methods, a detailed insight into the interactions of the antagonist istradefylline with the adenosine A2A receptor was obtained. Based on the identification of structural elements that contribute the most to binding, higher affinity derivatives were designed. In addition to the conventional approach that includes the introduction of new functional groups, modification by deuteration was also applied, which achieved improved binding of istradefylline to the A2A receptor. In this work, isotopic substitution represents an original concept of modulating pharmacodynamic properties, and the obtained results indicate a greater efficiency of deuterium-enriched istradefylline, which could be used to improve its pharmacotherapeutic profile in the treatment of Parkinson's disease.

Item Type: Thesis (Doctoral thesis)
Uncontrolled Keywords: A2A receptor; deuteration; istradefylline; Parkinson's disease; computational methods
Subjects: NATURAL SCIENCES > Chemistry > Organic Chemistry
Divisions: Division of Organic Chemistry and Biochemistry
Depositing User: Lucija Hok
Date Deposited: 07 Jul 2023 09:46

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