Interaction of wine anthocyanin derivatives with lipid bilayer membranes

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of wine anthocyanin derivatives with lipid bilayer membranes

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Interaction of wine anthocyanin derivatives with lipid bilayer membranes

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

—

Svazek periodika

1077

Číslo periodika v rámci svazku

FEB

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

80-86

Kód UT WoS článku

000370305400012

EID výsledku v databázi Scopus

2-s2.0-84958627785