Effects of Low-level Lipid Peroxidation on the Permeability of Nitroaromatic Molecules across a Membrane: A Computational Study.

ABSTRACT: Lipid peroxidation (LPO) in cellular membranes can cause severe membrane damage and potential cell death. Although oxidized phospholipids have been proved to lead to great changes in the structures and properties of membranes, effects of low-level LPO on membrane permeability have not yet been fully understood. Here, we explored the molecular mechanism of low-level LPO changing the permeability of nitroaromatic molecules across a lipid bilayer by all-atom molecular dynamics simulations. The results reveal that the enhanced passive transport of nitroaromatic molecules lies in the size of defects (i.e., water "finger" and "cone"), which is further dependent on the extent of LPO and the structural feature of solutes. In detail, if the solute can form more hydrogen bonds with water, which stab

SUBMITTER: Yang H 

PROVIDER: S-EPMC7081259 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature