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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
Mateusz Balicki1, Maciej Śmiechowski1
1Department of Physical Chemistry, Faculty of Chemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-233 Gdańsk, Poland.
N-Hydroxyurea (HU) is a vital drug, but its hydration in the body was understudied. This research reveals HU strongly hydrates, enhancing water
Area of Science:
- Biochemistry
- Computational Chemistry
- Physical Chemistry
Background:
- N-Hydroxyurea (HU) is a key chemotherapeutic agent for sickle cell disease and β-thalassemia.
- The hydration properties of HU in biological fluids are understudied but crucial for its molecular target interactions.
- Understanding HU's interaction with water is essential for its therapeutic efficacy.
Purpose of the Study:
- To comprehensively explore the hydration of N-Hydroxyurea (HU) in solution.
- To investigate the impact of hydration on HU's conformational stability and interactions.
- To elucidate the role of water in HU's binding mechanism to ribonucleotide reductase.
Main Methods:
- Ab initio molecular dynamic (AIMD) simulations were employed to model HU hydration.
- Infrared (IR) spectroscopy was calculated and spatially decomposed to analyze solute-solvent interactions.
- Metadynamics simulations were used to determine conformational equilibria in aqueous solution.
Main Results:
- HU is strongly hydrated, with tightly bound first-shell water molecules.
- The *Z*-conformer of HU is more stable in solution than the *E*-conformer, contrary to gas-phase studies.
- HU enhances the hydrogen bond network of water, exhibiting a kosmotropic (ordering) effect.
Conclusions:
- Hydration significantly influences the conformational stability of N-Hydroxyurea.
- HU integrates into and enhances the hydrogen bond network of water.
- The kosmotropic properties of HU in water may be critical for its binding to ribonucleotide reductase and therapeutic action.
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