Impact on S. aureus and E. coli Membranes of Treatment with Chlorhexidine and Alcohol Solutions: Insights from Molecular Simulations and Nuclear Magnetic Resonance

Impact on S. aureus and E. coli Membranes of Treatment with Chlorhexidine and Alcohol Solutions: Insights from Molecular Simulations and Nuclear Magnetic Resonance

Journal of Molecular Biology

10.1016/j.jmb.2023.167953

http://dx.doi.org/10.1016/j.jmb.2023.167953

Callum Waller, Jan K. Marzinek, Eilish McBurnie, Peter J. Bond, Philip T.F. Williamson, Syma Khalid

16 June 2023

Waller, C., Marzinek, J. K., McBurnie, E., Bond, P. J., Williamson, P. T. F., Khalid, S. (2023). Impact on S. aureus and E. coli Membranes of Treatment with Chlorhexidine and Alcohol Solutions: Insights from Molecular Simulations and Nuclear Magnetic Resonance. Journal of Molecular Biology, 435(11), 167953. https://doi.org/10.1016/j.jmb.2023.167953

Membranes form the first line of defence of bacteria against potentially harmful molecules in the surrounding environment. Understanding the protective properties of these membranes represents an important step towards development of targeted anti-bacterial agents such as sanitizers. Use of propanol, isopropanol and chlorhexidine can significantly decrease the threat imposed by bacteria in the face of growing anti-bacterial resistance via mechanisms that include membrane disruption. Here we have employed molecular dynamics simulations and nuclear magnetic resonance to explore the impact of chlorhexidine and alcohol on the S. aureus cell membrane, as well as the E. coli inner and outer membranes. We identify how sanitizer components partition into these bacterial membranes, and show that chlorhexidine is instrumental in this process.

Attribution 4.0 International (CC BY 4.0)

This research / project is supported by the Engineering and Physical Sciences Research Council

This research / project is supported by the Engineering and Physical Sciences Research Council

This research / project is supported by the HPC/UK High-End Computing Consortium for Biomolecular Simulation, HECBioSim - EPSRC

This research is supported by core funding from: ASTAR - Bioinformatics Institute (BII)
Grant Reference no. : NA

https://oar.a-star.edu.sg/communities-collections/articles/20712

0022-2836

Bioinformatics Institute