Fullerene translocation through peroxidized lipid membranes

Area of Science:

• Nanotechnology
• Biophysics
• Computational Chemistry

Background:

• Fullerenes exhibit cytotoxicity and can cross biological barriers like the blood-brain barrier.
• The precise mechanisms of fullerene penetration into cells and subsequent toxicity are not fully understood.

Purpose of the Study:

• To investigate fullerene interactions with model lipid bilayers using molecular dynamics simulations.
• To elucidate the role of membrane peroxidation and fullerene polarity in fullerene translocation and residence time.

Main Methods:

• Coarse-grained molecular dynamics simulations.
• Modeling of pristine and Janus fullerenes interacting with regular and peroxidized lipid bilayers.

Main Results:

• Fullerene translocation and water residence times are influenced by bilayer peroxidation and fullerene polarity.
• Fullerene distribution within bilayers depends on peroxidation degree and lipid saturation.
• Pristine fullerenes translocate rapidly (nanoseconds), while Janus fullerenes show slower diffusion (microseconds).
• No mechanical membrane disruption was observed during simulations.

Conclusions:

• Membrane peroxidation and fullerene polarity are key factors governing fullerene-bilayer interactions.
• Fullerene transport dynamics vary significantly based on molecular properties and membrane state.
• Current simulations do not indicate mechanical membrane damage as a primary toxicity pathway for these fullerenes.