TY - JOUR
T1 - Small molecule interaction with lipid bilayers
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
Y1 - 2014/3
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.
U2 - 10.1016/j.jmgm.2013.12.007
DO - 10.1016/j.jmgm.2013.12.007
M3 - Article
C2 - 24440582
SN - 1093-3263
VL - 48
SP - 96
EP - 104
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
ER -