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• W2346951338 endingPage "e0154002" @default.
• W2346951338 startingPage "e0154002" @default.
• W2346951338 abstract "In this article we report a combined experimental and computational study concerning the effects of deuteration on the binding of histamine and two other histaminergic agonists to 3H-tiotidine-labeled histamine H2 receptor in neonatal rat astrocytes. Binding affinities were measured by displacing radiolabeled tiotidine from H2 receptor binding sites present on cultured neonatal rat astrocytes. Quantum-chemical calculations were performed by employing the empirical quantization of nuclear motion within a cluster model of the receptor binding site extracted from the homology model of the entire H2 receptor. Structure of H2 receptor built by homology modelling is attached in the supporting information (S1 Table) Experiments clearly demonstrate that deuteration affects the binding by increasing the affinity for histamine and reducing it for 2-methylhistamine, while basically leaving it unchanged for 4-methylhistamine. Ab initio quantum-chemical calculations on the cluster system extracted from the homology H2 model along with the implicit quantization of the acidic N–H and O–H bonds demonstrate that these changes in the binding can be rationalized by the altered strength of the hydrogen bonding upon deuteration known as the Ubbelohde effect. Our computational analysis also reveals a new mechanism of histamine binding, which underlines an important role of Tyr250 residue. The present work is, to our best knowledge, the first study of nuclear quantum effects on ligand receptor binding. The ligand H/D substitution is relevant for therapy in the context of perdeuterated and thus more stable drugs that are expected to enter therapeutic practice in the near future. Moreover, presented approach may contribute towards understanding receptor activation, while a distant goal remains in silico discrimination between agonists and antagonists based on the receptor structure." @default.
• W2346951338 created "2016-06-24" @default.
• W2346951338 creator A5013465905 @default.
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• W2346951338 date "2016-05-09" @default.
• W2346951338 modified "2023-10-17" @default.
• W2346951338 title "The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands" @default.
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• W2346951338 cites W1891464707 @default.
• W2346951338 cites W1902067685 @default.
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• W2346951338 cites W1917347435 @default.
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• W2346951338 cites W1986191025 @default.
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• W2346951338 cites W2000046288 @default.
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• W2346951338 doi "https://doi.org/10.1371/journal.pone.0154002" @default.
• W2346951338 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4861267" @default.
• W2346951338 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27159606" @default.
• W2346951338 hasPublicationYear "2016" @default.
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