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Atomistic Picture of Fluorescent Probes with Hydrocarbon Tails in Lipid Bilayer Membranes: An Investigation of Selective Affinities and Fluorescent Anisotropies in Different Environmental Phases
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Hasselt Univ, Biomed Res Inst, Agoralaan Bldg C, B-3590 Diepenbeek, Belgium..
Limoges Univ, Fac Pharm, LCSN EA1069, 2 Rue Dr Marcland, F-87025 Limoges, France..
Univ Warsaw, Ctr New Technol, Banacha 2C, PL-02097 Warsaw, Poland..
Limoges Univ, Fac Pharm, INSERM UMR 1248, 2 Rue Docteur Marcland, F-87025 Limoges, France..
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2018 (English)In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 34, no 30, p. 9072-9084Article in journal (Refereed) Published
Abstract [en]

By reverting to spectroscopy, changes in the biological environment of a fluorescent probe can be monitored and the presence of various phases of the surrounding lipid bilayer membranes can be detected. However, it is currently not always clear in which phase the probe resides. The well-known orange 1,1'-dioctadecyl-3,3,3',3'-tetramethylindodicarbo-cyanine perchlorate (DiI-C18(5)) fluorophore, for instance, and the new, blue BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) derivative were experimentally seen to target and highlight identical parts of giant unilamellar vesicles of various compositions, comprising mixtures of dipalmitoylphosphatidylcholine (DPPC), dioleoylphosphatidylcholine (DOPC), sphingomyelin (SM), and cholesterol (Chol). However, it was not clear which of the coexisting membrane phases were visualized (Bacalum et al., Langmuir. 2016, 32, 3495). The present study addresses this issue by utilizing large-scale molecular dynamics simulations and the z-constraint method, which allows evaluating Gibbs free-energy profiles. The current calculations give an indication why, at room temperature, both BODIPY and DiI-C18(5) probes prefer the gel (S-o) phase in DOPC/DPPC (2:3 molar ratio) and the liquid-ordered (L-o) phase in DOPC/SM/Chol (1:2:1 molar ratio) mixtures. This study highlights the important differences in orientation and location and therefore in efficiency between the probes when they are used in fluorescence microscopy to screen various lipid bilayer membrane phases. Dependent on the lipid composition, the angle between the transition-state dipole moments of both probes and the normal to the membrane is found to deviate clearly from 90 degrees. It is seen that the DiI-C18(5) probe is located in the headgroup region of the SM/Chol mixture, in close contact with water molecules. A fluorescence anisotropy study also indicates that DiI-C18(5) gives rise to a distinctive behavior in the SM/Chol membrane compared to the other considered membranes. The latter behavior has not been seen for the studied BODIPY probe, which is located deeper in the membrane.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2018. Vol. 34, no 30, p. 9072-9084
National Category
Chemical Sciences
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URN: urn:nbn:se:kth:diva-233610DOI: 10.1021/acs.langmuir.8b01164ISI: 000440768400039PubMedID: 29983063Scopus ID: 2-s2.0-85049675450OAI: oai:DiVA.org:kth-233610DiVA, id: diva2:1241976
Note

QC 20180827

Available from: 2018-08-27 Created: 2018-08-27 Last updated: 2018-08-27Bibliographically approved

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