Small molecule interaction with lipid bilayers: A molecular dynamics study of chlorhexidine
Document Type
Article
Publication Date
3-1-2014
Publication Title
Journal of Molecular Graphics and Modelling
Volume
48
First Page
96
Keywords
Chlorhexidine, DMPC, GROMACS, Neutron diffraction, NMR, Slipids
Last Page
104
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. © 2013 Elsevier Inc.
DOI
10.1016/j.jmgm.2013.12.007
ISSN
10933263
E-ISSN
18734243
Recommended Citation
Van Oosten, Brad; Marquardt, Drew; Komljenović, Ivana; Bradshaw, Jeremy P.; Sternin, Edward; and Harroun, Thad A.. (2014). Small molecule interaction with lipid bilayers: A molecular dynamics study of chlorhexidine. Journal of Molecular Graphics and Modelling, 48, 96-104.
https://scholar.uwindsor.ca/chemistrybiochemistrypub/315
PubMed ID
24440582