About: Effect of Hydration on the Molecular Dynamics of Hydroxychloroquine Sulfate

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An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Effect of Hydration on the Molecular Dynamics of Hydroxychloroquine Sulfate
Creator	Cheng, Yongqiang Daemen, Luke Keum, Jong Kolesnikov, Alexander Mamontov, Eugene Pajerowski, Daniel Podlesnyak, Andrey Ramirez-Cuesta, Anibal Ryder, Matthew Stone, Matthew
source	PMC
abstract	[Image: see text] Chloroquine and its derivative hydroxychloroquine are primarily known as antimalaria drugs. Here, we investigate the influence of hydration water on the molecular dynamics in hydroxychloroquine sulfate, a commonly used solubilized drug form. When hydration, even at a low level, results in a disordered structure, as opposed to the highly ordered structure of dry hydroxychloroquine sulfate, the activation barriers for the rotation of methyl groups in the drug molecules become randomized and, on average, significantly reduced. The facilitated stochastic motions of the methyl groups may benefit the biomolecular activity due to the more efficient sampling of the energy landscape in the disordered hydration environment experienced by the drug molecules in vivo.
has issue date	2020-08-10(xsd:dateTime)
bibo:doi	10.1021/acsomega.0c03091
has license	no-cc
sha1sum (hex)	3ebe9c3e3c98862d33e635bd0302513a2072c71a
schema:url	https://doi.org/10.1021/acsomega.0c03091
resource representing a document's title	Effect of Hydration on the Molecular Dynamics of Hydroxychloroquine Sulfate
has PubMed Central identifier	PMC7423024
schema:publication	ACS Omega
resource representing a document's body	covid:3ebe9c3e3c98862d33e635bd0302513a2072c71a#body_text
is schema:about of	named entity 'drug' named entity 'ENVIRONMENT' named entity 'Here' named entity 'environment' named entity 'energy landscape' named entity 'stochastic' named entity 'solubilized' named entity 'Hydroxychloroquine Sulfate' named entity 'incoherent scattering' named entity '1/3' named entity 'Figure 8' named entity 'meV' named entity 'methyl group' named entity 'HCQ' named entity 'neutron scattering' named entity 'methyl' named entity 'neutron scattering' named entity 'physiological' named entity 'Arrhenius plot' named entity 'Petri dish' named entity 'C−H' named entity 'methyl group rotation' named entity 'water molecules' named entity 'malaria treatment' named entity 'activation energy' named entity 'DFT' named entity 'FWHM' named entity 'hydroxychloroquine' named entity 'protonation' named entity 'INS' named entity 'meV' named entity 'methyl group' named entity 'antitumor' named entity 'density functional theory' named entity 'activation energy' named entity 'protons' named entity 'inelastic neutron scattering' named entity 'correlation' named entity 'incoherent scattering' named entity 'solubility' named entity 'water molecules' named entity 'HCQ' named entity 'HCQ' named entity 'US Department of Energy' named entity 'correlation' named entity 'meV' named entity 'ICEMAN' named entity 'vanadium' named entity 'meV' named entity 'free base' named entity 'drug molecules' named entity 'MSD' named entity 'multiple scattering' named entity 'HCQ' named entity 'activation energy' named entity 'molecule' named entity 'configurational entropy' named entity 'Density functional theory' named entity 'solubility' named entity 'hydration water' named entity 'activation energy' named entity 'hydration water' named entity 'methyl' named entity 'data analysis' named entity '3.8' named entity 'enzymatic activity' named entity 'cation' named entity 'activation energy' named entity 'INS' named entity 'hydroxychloroquine' named entity 'molecular dynamics' named entity 'HCQ' named entity 'activation energies' named entity 'activation energy'

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