(591d) Elucidating the Cytotoxic Mechanism of Imidazolium-Based Ionic Liquids Via Molecular Simulations

Immense interest in the use of ionic liquids (ILs) for a variety of industrially relevant processes has provided an urgent need to better understand their molecular interactions with biological systems. Depending on their chemical structure, ILs can widely range in toxicological classification. Better understanding of the molecular interactions between ILs and biological systems can help facilitate their rational design. Using both atomistic and coarse-grained molecular dynamics (MD) simulations, we attempt to elucidate the physical mechanism for IL-induced disruption of a model cell membrane. In our previous work, IL-induced morphological deformations to a lipid membrane was experimentally demonstrated as one mode of IL toxicity on unicellular organisms. We investigate the effects of ionic liquids 1-n-alkyl-3-methylimidazolium chloride ([C_nmim]Cl), with n ranging from 4-12, on several lipid bilayer morphologies including the free standing planar bilayer, bilayer disk, double bilayer, and small vesicle. Our results suggest that the disruption of the lipid bilayer is strongly dependent on the asymmetric insertion of ILs from one side of the lipid bilayer surface.