A critical analysis of the 2H NMR data in chlorhexidine-containing model membranes
Deuterium nuclear magnetic resonance spectroscopy was used to study the in uence of chlorhexidine on the internal molecular motions of phospholipid model membranes. Mixtures of dimyristoylphosphocholine (DMPC) and chlorhexidine (CHX) were investigated at several DMPC:CHX molar ratios (1:0,10:1,3:1). Extensive numerical analysis of previously acquired data identi ed the di erences in the temperature-dependence of the order parameters characterizing the rapid molecular motions (on the NMR scale) in both the fatty acid chains of DMPC and in the saturated methylene bridge of CHX. The results are consistent with the known localization of CHX in the membrane determined by neutron scattering  and con rmed by molecular dynamics simulations reported earlier . The NMR results indicate that chlorhexidine undergoes di erent motions than those of the bulk lipids in the membrane. The study used a Tikhonov-regularization-based numerical deconvolution technique (dePakeing) that allowed simultaneous determination of the order parameter and of the orientational distribution of domains in the powder sample, partially oriented by the external magnetic eld. Both appeared to suggest an anomalous result in a narrow temperature region for the 3:1 sample, perhaps the existence of a new re-entrant phase, but this conclusion could not be made from the limited data available, and requires a further investigation.