Small molecule interaction with lipid bilayers: A molecular dynamics study of chlorhexidine
Journal of Molecular Graphics and Modelling
Chlorhexidine, DMPC, GROMACS, Neutron diffraction, NMR, Slipids
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.
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.