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Fluorescent Lipid Nanoparticles as Biomembrane Models for Exploring Emerging Contaminant Bioavailability Supported by Density Functional Theory Calculations
journal contribution
posted on 2016-05-31, 00:00 authored by Miquel Oliver, Antonio Bauzá, Antonio Frontera, Manuel MiróExperimental
sensing schemes and thermodynamic in-silico studies
are combined holistically in this manuscript so as to give new insights
into the bioavailability of environmental contaminants via permeation
across lipid nanoparticles (liposomes) as a mimicry of biological
membranes. Using Prodan and Laurdan as fluorescent membrane probes,
phosphatidylcholine-based unilamellar liposomes are harnessed to investigate
membranotropic effects of alkyl esters of p-hydroxybenzoic acid and
triclosan in vitro on the basis of steady-state fluorescence anisotropy,
light scattering, and generalized polarization measurements. The feasibility
of the analytical responses to ascertain differences in temperature-dependent
contaminant bioavailability is investigated in detail. High level
density functional theory (DFT) calculations (RI-BP86-D3/def2-SVP)
have been resorted to investigate noncovalent 1:1 complexes of the
fluorescent probes and emerging contaminants with dipalmitoylphosphatidylcholine,
as a minimalist model of a lipid nanoparticle, to evaluate both the
interaction energies and the geometries of the complexes. This information
can be related to the degree of penetration of the guest across the
lipid bilayer. Our experimental results supported by in-silico DFT
calculations and ecotoxicological data let us to conclude that simple
analytical measurements of liposomal changes in lipid packaging, permeability,
and fluidity are appropriate to foresee the potential bioavailability
and toxicity of emerging contaminants.
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Keywords
Density Functional Theory Calculationslipid nanoparticlesmembranotropic effectslipid bilayerliposomesliposomal changesalkyl esterspolarization measurementsHigh level densitycontaminantsmembrane probesfluorescence anisotropyFluorescent Lipid NanoparticlesDFTbioavailabilityecotoxicological datalipid nanoparticleBiomembrane ModelscalculationContaminant Bioavailabilitycomplexinteraction energieslipid packaging
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