Small molecule interaction with lipid bilayers: A molecular dynamics study of chlorhexidine

Brad Van Oosten, Drew Marquardt, Ivana Komljenović, Jeremy P. Bradshaw, Edward Sternin, Thad A. Harroun

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Chlorhexidine (CHX) is an effective anti-bacterial agent whose mode of action is thought to be the disruption of the cell membrane. We tested the capability of the Slipids all atom force fields using data from neutron scattering and NMR experiments on the drug chlorhexidine in a 1,2-dimyrisoyl-3-sn-phosphatidylcholine (DMPC) membrane. Since it is not known what the charge of the CHX molecule is inside an apolar environment, a neutral, as well as a +1 and +2 charge model for the molecule were created and tested at several concentrations. This study shows that the location of CHX is minorly dependent on concentration, and dominantly reliant on the charge. The effect of adding CHX to DMPC is a thinning of the membrane, thus increasing the area per lipid.

Original languageEnglish
Pages (from-to)96-104
Number of pages9
JournalJournal of Molecular Graphics and Modelling
Volume48
Early online date26 Dec 2013
DOIs
Publication statusPublished - 1 Mar 2014

Keywords

  • Chlorhexidine
  • DMPC
  • GROMACS
  • Neutron diffraction
  • NMR
  • Slipids

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

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