Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Mirza Wasif BaigJiří Pittner

Abstract

Fluidity of lipid membranes is known to play an important role in the functioning of living organisms. The fluorescent probe Laurdan embedded in a lipid membrane is typically used to assess the fluidity state of lipid bilayers by utilizing the sensitivity of Laurdan emission to the properties of its lipid environment. In particular, Laurdan fluorescence is sensitive to gel vs liquid⁻crystalline phases of lipids, which is demonstrated in different emission of the dye in these two phases. Still, the exact mechanism of the environment effects on Laurdan emission is not understood. Herein, we utilize dipalmitoylphosphatidylcholine (DPPC) and dioleoylphosphatidylcholine (DOPC) lipid bilayers, which at room temperature represent gel and liquid⁻crystalline phases, respectively. We simulate absorption and emission spectra of Laurdan in both DOPC and DPPC bilayers with quantum chemical and classical molecular dynamics methods. We demonstrate that Laurdan is incorporated in heterogeneous fashion in both DOPC and DPPC bilayers, and that its fluorescence depends on the details of this embedding.

References

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Citations

Nov 17, 2019·International Journal of Molecular Sciences·Alexander BonannoParkson Lee-Gau Chong
Aug 31, 2020·Chemical Science·Giuseppe LicariEmad Tajkhorshid
Aug 1, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Hugo A L FilipeLuís M S Loura
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Mick HornumPeter Reinholdt
Aug 14, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Silvio OsellaStefan Knippenberg
Aug 8, 2019·Journal of Chemical Theory and Computation·Marek PederzoliLukasz Cwiklik

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Methods Mentioned

BETA
fluorescence microscopy

Software Mentioned

GROMACS
GAFF
TURBOMOLE
Antechamber
TIP3P
COSMO
Newton
Gaussian

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