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Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and molecular dynamics simulations

SYSNO ASEP	0433922
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and molecular dynamics simulations
Author(s)	Pokorná, Šárka (UFCH-W)_RID Jurkiewicz, Piotr (UFCH-W)_{RID, ORCID} Vazdar, M. (HR) Cwiklik, Lukasz (UOCHB-X)_{RID, ORCID} Jungwirth, Pavel (UOCHB-X)_{RID, ORCID} Hof, Martin (UFCH-W)_{RID, ORCID}
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 141, č. 22 (2014), 22D516
Number of pages	9 s.
Language	eng - English
Country	US - United States
Keywords	fluorescence sfifts ; Cationic lipids ; Hydrogen bond networks
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GBP208/12/G016 GA ČR - Czech Science Foundation (CSF)
Institutional support	UFCH-W - RVO:61388955 ; UOCHB-X - RVO:61388963
UT WOS	000346272800063
EID SCOPUS	84908403492
DOI	10.1063/1.4898798
Annotation	Time-dependent fluorescence shift (TDFS) of Laurdan embedded in phospholipid bilayers reports on hydration and mobility of the phospholipid acylgroups. Exchange of H2O with D2O prolongs the lifetime of lipid-water and lipid-water-lipid interactions, which is reflected in a significantly slower TDFS kinetics. Combining TDFS measurements in H2O and D2O hydrated bilayers with atomistic molecular dynamics (MD) simulations provides a unique tool for characterization of the hydrogen bonding at the acylgroup level of lipid bilayers. In this work, we use this approach to study the influence of fluoride anions on the properties of cationic bilayers composed of trimethylammonium-propane (DOTAP). The results obtained for DOTAP are confronted with those for neutral phosphatidylcholine (DOPC) bilayers. Both in DOTAP and DOPC H2O/D2O exchange prolongs hydrogen-bonding lifetime and does not disturb bilayer structure. These results are confirmed by MD simulations. TDFS experiments show, however, that for DOTAP this effect is cancelled in the presence of fluoride ions. We interpret these results as evidence that strongly hydrated fluoride is able to steal water molecules that bridge lipid carbonyls. Consequently, when attracted to DOTAP bilayer, fluoride disrupts the local hydrogen-bonding network, and the differences in TDFS kinetics between H2O and D2O hydrated bilayers are no longer observed. A distinct behavior of fluoride is also evidenced by MD simulations, which show different lipid-ion binding for Cl− and F−.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2015

Number of the records: 1