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

doi:10.1016/j.jmgm.2013.12.007

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

Vice Chancellor's Office

Research output: Contribution to journal › Article › peer-review

20 Citations (SciVal)

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 language	English
Pages (from-to)	96-104
Number of pages	9
Journal	Journal of Molecular Graphics and Modelling
Volume	48
Early online date	26 Dec 2013
DOIs	https://doi.org/10.1016/j.jmgm.2013.12.007
Publication status	Published - 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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10.1016/j.jmgm.2013.12.007

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title = "Small molecule interaction with lipid bilayers: A molecular dynamics study of chlorhexidine",

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.",

keywords = "Chlorhexidine, DMPC, GROMACS, Neutron diffraction, NMR, Slipids",

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doi = "10.1016/j.jmgm.2013.12.007",

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T2 - A molecular dynamics study of chlorhexidine

AU - Van Oosten, Brad

AU - Marquardt, Drew

AU - Komljenović, Ivana

AU - Bradshaw, Jeremy P.

AU - Sternin, Edward

AU - Harroun, Thad A.

PY - 2014/3/1

Y1 - 2014/3/1

N2 - 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.

AB - 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.

KW - Chlorhexidine

KW - DMPC

KW - GROMACS

KW - Neutron diffraction

KW - NMR

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ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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