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Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments.

ABSTRACT: Ethylenediaminetetraacetic acid (EDTA) is frequently used in lipid experiments to remove redundant ions, such as Ca²⁺, from the sample solution. In this work, combining molecular dynamics (MD) simulations and Langmuir monolayer experiments, we show that on top of the expected Ca²⁺ depletion, EDTA anions themselves bind to phosphatidylcholine (PC) monolayers. This binding, originating from EDTA interaction with choline groups of PC lipids, leads to the adsorption of EDTA anions at the monolayer surface and concentration-dependent changes in surface pressure as measured by monolayer experiments and explained by MD simulations. This surprising observation emphasizes that lipid experiments carried out using EDTA-containing solutions, especially of high concentrations, must be interpreted very carefully due to potential interfering interactions of EDTA with lipids and other biomolecules involved in the experiment, e.g., cationic peptides, that may alter membrane-binding affinities of studied compounds.

SUBMITTER: Vazdar K

PROVIDER: S-EPMC10291544 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature

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Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments.

Vazdar Katarina K Tempra Carmelo C Olżyńska Agnieszka A Biriukov Denys D Cwiklik Lukasz L Vazdar Mario M

The journal of physical chemistry. B 20230612 24

Ethylenediaminetetraacetic acid (EDTA) is frequently used in lipid experiments to remove redundant ions, such as Ca<sup>2+</sup>, from the sample solution. In this work, combining molecular dynamics (MD) simulations and Langmuir monolayer experiments, we show that on top of the expected Ca<sup>2+</sup> depletion, EDTA anions themselves bind to phosphatidylcholine (PC) monolayers. This binding, originating from EDTA interaction with choline groups of PC lipids, leads to the adsorption of EDTA ani ...[more]

PMID: 37307026

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Project description:Biological membranes are composed of lipid bilayers that are often asymmetric with regards to the lipid composition and/or aqueous solvent they separate. Studying lipid asymmetry both experimentally and computationally is challenging. Molecular dynamics simulations of lipid bilayers with asymmetry are difficult due to finite system sizes and time scales accessible to simulations. Due to the very slow flip-flop rate for phospholipids, one must first choose how many lipids are on each side of the bilayer, but the resulting bilayer may be unstable (or metastable) due to differing tensile and compressive forces between leaflets. Here we use molecular dynamics simulations to investigate a number of different asymmetric membrane systems, both with atomistic and coarse-grained models. Asymmetries studied include differences in number of lipids, lipid composition (unsaturated and saturated tails and different headgroups), and chemical gradients between the aqueous phases. Extensive analysis of the bilayers' properties such as area per lipid, density, and lateral pressure profiles are used to characterize bilayer asymmetry. We also address how cholesterol (which flip-flops relatively quickly) influences membrane asymmetries. Our results show how each leaflet is influenced by the other and can mitigate the structural changes to the bilayer overall structure. Cholesterol can respond to changes in bilayer asymmetry to alleviate some of the effect on the bilayer structure, but that will alter its leaflet distribution, which in turn affects its chemical potential. Ionic imbalances are shown to have a modest change in bilayer structure, despite large changes in the electrostatic potential. Bilayer asymmetry can also induce a modest electrostatic potential across the membrane. Our results highlight the importance of membrane asymmetry on bilayer properties, the influence of lipid headgroups, tails and cholesterol on asymmetry, and the ability of lipids to adapt to different environments.

Dataset Information

Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments.

Publications

Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments.

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