ArticleBiomolecules2020
Relevance of Hydrogen Bonds for the Histamine H2 Receptor-Ligand Interactions: A Lesson from Deuteration.
Article in Biomolecules, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
9 citing papers in PubMed.
- Substituent Effect in Histamine and Its Impact on Interactions with the G Protein-Coupled Human Receptor HMolecules (Basel, Switzerland) · 2025Article
- Chemical Deuteration of α-Amino Acids and Optical Resolution: Overview of Research Developments.Bioengineering (Basel, Switzerland) · 2025Review
- Deuterated Drugs and Biomarkers in the COVID-19 Pandemic.ACS omega · 2022Review
- Recent Updates on the Development of Deuterium-Containing Drugs for the Treatment of Cancer.Drug design, development and therapy · 2022Review
- Deuterium Isotope Effects on Acid-Base Equilibrium of Organic Compounds.Molecules (Basel, Switzerland) · 2021Article
- Sensory Perception of Non-Deuterated and Deuterated Organic Compounds.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- The Effect of Deuteration on the HMolecules (Basel, Switzerland) · 2020Article
- Indomethacin Increases Quercetin Affinity for Human Serum Albumin: A Combined Experimental and Computational Study and Its Broader Implications.International journal of molecular sciences · 2020Article
- Cyclization step of noradrenaline and adrenaline autoxidation: a quantum chemical study.RSC advances · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
We used a combination of density functional theory (DFT) calculations and the implicit quantization of the acidic N-H and O-H bonds to assess the effect of deuteration on the binding of agonists (2-methylhistamine and 4-methylhistamine) and antagonists (cimetidine and famotidine) to the histamine H2 receptor. The results show that deuteration significantly increases the affinity for 4-methylhistamine and reduces it for 2-methylhistamine, while leaving it unchanged for both antagonists, which is found in excellent agreement with experiments. The revealed trends are interpreted in the light of the altered strength of the hydrogen bonding upon deuteration, known as the Ubbelohde effect, which affects ligand interactions with both active sites residues and solvent molecules preceding the binding, thus providing strong evidence for the relevance of hydrogen bonding for this process. In addition, computations further underline an important role of the Tyr250 residue for the binding. The obtained insight is relevant for the therapy in the context of (per)deuterated drugs that are expected to enter therapeutic practice in the near future, while this approach may contribute towards understanding receptor activation and its discrimination between agonists and antagonists.
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Registered trials
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