Molecular Insight into Affinities of Drugs and Their Metabolites to Lipid Bilayers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33145673" target="_blank" >RIV/61989592:15310/13:33145673 - isvavai.cz</a>
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/jp311802x" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/jp311802x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp311802x" target="_blank" >10.1021/jp311802x</a>
Alternative languages
Result language
angličtina
Original language name
Molecular Insight into Affinities of Drugs and Their Metabolites to Lipid Bilayers
Original language description
The penetration properties of drug-like molecules on human cell membranes are crucial for understanding the metabolism of xenobiotics and overall drug distribution in the human body. Here, we analyze partitioning of substrates of cytochrome P450s (caffeine, chlorzoxazone, coumarin, ibuprofen, and debrisoquine) and their metabolites (paraxanthine, 6-hydroxychlorzoxazone, 7-hydroxycoumarin, 3-hydroxyibuprofen, and 4-hydroxydebrisoquine) on two model membranes: dioleoylphosphatidylcholine (DOPC) and palmitoyloleoyl-phophatidylglycerol (POPG). We calculated the free energy profiles of these molecules and the distribution coefficients on the model membranes. The drugs were usually located deeper in the membrane than the corresponding metabolites and also had a higher affinity to the membranes. Moreover, the behavior of the molecules on the membranes differed, as they seemed to have a higher affinity to the DOPC membrane than to POPG, implying they have different modes of action in human (mo
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
FR - Pharmacology and apothecary chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
117
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
2403-2410
UT code for WoS article
000315707900020
EID of the result in the Scopus database
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