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Interaction of wine anthocyanin derivatives with lipid bilayer membranes

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F16%3A33161450" target="_blank" >RIV/61989592:15310/16:33161450 - isvavai.cz</a>

  • Result on the web

    <a href="http://www.sciencedirect.com/science/article/pii/S2210271X15004405" target="_blank" >http://www.sciencedirect.com/science/article/pii/S2210271X15004405</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.comptc.2015.10.034" target="_blank" >10.1016/j.comptc.2015.10.034</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Interaction of wine anthocyanin derivatives with lipid bilayer membranes

  • Original language description

    This work deals with the capacity of various anthocyanin derivatives to insert lipid bilayer membrane. Malvidin-3-O-glucoside was studied in its various charge forms (flavylium cation, neutral and anionic quinonoid bases) as well as its deglycosylated, hydrated and conjugated derivatives. Based on molecular dynamics (MD) and COSMOmic simulations, membrane partitioning and crossing were evaluated. The free MD simulations provided molecular description of all intermolecular interactions driving penetration and orientation of these polyphenols in a model of DOPC lipid bilayer. Most of the derivatives are theoretically predicted to insert rather deep in the membrane i.e., embedded in between lipid chains, therefore being prone to scavenge both the initiation and propagation stages of lipid peroxidation. Here we also stress again the importance of the method used to evaluate atomic charge distribution to allow a correct description of membrane penetration.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

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)

Others

  • Publication year

    2016

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Computational and Theoretical Chemistry

  • ISSN

    2210-271X

  • e-ISSN

  • Volume of the periodical

    1077

  • Issue of the periodical within the volume

    FEB

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    7

  • Pages from-to

    80-86

  • UT code for WoS article

    000370305400012

  • EID of the result in the Scopus database

    2-s2.0-84958627785