How Ethanolic Disinfectants Disintegrate Coronavirus Model Membranes: A Dissipative Particle Dynamics Simulation...

Area of Science:

• Biophysics
• Computational Chemistry
• Materials Science

Background:

• Lipid membranes are crucial components of biological systems, including viral envelopes.
• Alcohol-based disinfectants are widely used, but their precise mechanism of action on viral membranes requires detailed understanding.
• Dipalmitoylphosphatidylcholine (DPPC), dioleoylphosphatidylcholine (DOPC), and dimyristoylphosphatidylcholine (DMPC) are common phospholipids used in model membrane studies.

Purpose of the Study:

• To investigate the stability of various phospholipid membranes (pure and mixed) against ethanol exposure.
• To determine the critical ethanol concentrations that lead to membrane disruption.
• To understand how membrane composition influences its susceptibility to ethanol-based disinfectants.

Main Methods:

• Dissipative particle dynamics (DPD) simulations were employed to model pure and mixed DPPC, DOPC, and DMPC membranes.
• Simulations were conducted with varying ethanol concentrations in the surrounding aqueous solution.
• A machine-learning neural network framework was used to characterize membrane failure.

Main Results:

• Even low ethanol concentrations (5-10 mol %) significantly weaken lipid membranes.
• Ethanol permeabilizes membranes, causing swelling, thinning, and reduced hydrocarbon tail order.
• Rupture-critical ethanol concentrations for pure DMPC, DOPC, and DPPC membranes were found to be 20.7, 27.5, and 31.7 mol %, respectively.
• Mixed membranes disrupted at critical ethanol concentrations between 20.7 and 31.7 mol %, with DPPC-rich membranes showing greater stability.

Conclusions:

• Membrane composition critically affects stability against ethanol; DPPC-rich membranes are more robust.
• A maximum ethanol concentration of 32 mol % (55 wt %) is sufficient to disintegrate membranes composed of DPPC, DOPC, and DMPC.
• These findings provide insights into the efficacy of alcohol-based disinfectants against enveloped viruses.