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Journal of molecular modeling
Mar 17, 2025;31 (4): 117.

Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations.

Azadeh Kordzadeh, Ahmad Ramazani Sa
Author Information
  1. Azadeh Kordzadeh: Chemical and Petroleum Engineering Department, Sharif University of Technology, Tehran, Iran.
  2. Ahmad Ramazani Sa: Chemical and Petroleum Engineering Department, Sharif University of Technology, Tehran, Iran. ramazani@sharif.edu.
PMID: 40095111 DOI: 10.1007/s00894-025-06332-9

Abstract

CONTEXT: The COVID-19 pandemic, caused by the SARS-CoV-2 coronavirus, began in December 2019 in Wuhan, China. To mitigate the spread of COVID-19, public health officials strongly recommended preventive measures such as disinfectants, alcohol-based hand sanitizers, and face masks. The effect of ethanol on virus structure and inactivation remains unclear, and its molecular mechanism needs to be elucidated. This study elucidates how ethanol solutions interact with the lipid bilayer of the COVID-19 virus utilizing molecular dynamics (MD) simulations. Its findings indicated that ethanol can deactivate the virus through two primary mechanisms. First, when ethanol penetrates the viral membrane, it disrupts the structural integrity of the lipid bilayer, leading to membrane disruption. This alteration in morphology is critical as it compromises the virus's ability to maintain its structure and function.
METHODS: For the simulation, a lipid bilayer containing the spike protein of SARS-CoV-2 was constructed. The interaction between the viral membrane and ethanol solution was then simulated using GROMACS 5.1.4 for molecular dynamics (MD) analysis. Also, visual molecular dynamics (VMD1.9.3) was used for visualization. The study calculated the Lennard-Jones (LJ) and electrostatic interactions between ethanol and the lipid bilayer, and it analyzed the conformational changes in the spike protein following ethanol adsorption. Additionally, the effects of ethanol penetration on the morphology of the lipid bilayer were evaluated.

Keywords

Ethanol Molecular dynamics SARS-CoV-2 Spike protein

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MeSH Term

Molecular Dynamics Simulation
Lipid Bilayers
Ethanol
SARS-CoV-2
Humans
COVID-19
Spike Glycoprotein, Coronavirus

Chemicals

Lipid Bilayers
Ethanol
Spike Glycoprotein, Coronavirus
spike protein, SARS-CoV-2
Journal Article
Article has an altmetric score of 3

Word Cloud

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