Deep eutectic solvents (DESs) have been shown to significantly impact membrane permeability, bacterial cell growth, and biofilm formation. Specifically, the DES choline geranate (CAGE) is particularly effective at eliminating bacterial biofilms, however there is also interest to explore chemically modified CAGE formulations that may further increase biofilm eradication. In order to model the effect of DESs on lipid membranes, we have used all-atom molecular dynamics simulations to study how CAGE and a number of chemically modified CAGE formulations interact with POPE and POPC bilayers. Simulations of bilayers in the presence of unmodified CAGE demonstrate that geranate and geranic acid embed within the lipid bilayer, while choline stays primarily within the aqueous environment. Furthermore, we have shown that geranic acid is able to traverse the hydrophobic core of the bilayer while geranate tends to remain associated with a single monolayer. By modifying the alkyl chain length and the trimethylammonium component of choline, we have used molecular simulations to demonstrate that this CAGE component can also be primed for effective permeation of the lipid bilayer along with the geranate and geranic acid components of the formulation. In order to characterize the effects of CAGE and modified CAGE formulations on the bilayer environment, we calculate the lipid order parameters, membrane thickness, area per lipid, and density distributions of the molecular systems.

Investigating the interactions of deep eutectic solvents with lipid bilayers

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.