Model phospholipid interaction with cholesterol and melatonin: Raman spectroscopy and density functional theory study

Zavatski S. Bandarenka H. Hetmańczyk Ł. Hetmańczyk J. Vorobyeva M. Arynbek Y. Mamatkulov K. Arzumanyan G.
September 2022 John Wiley and Sons Ltd

Journal of Raman Spectroscopy
2022 #53 Issue 9 1540 - 1550 pp.

We present a Raman spectroscopy and quantum chemical computational study for model phospholipid membrane molecule dipalmitoylphosphatidylcholine (DPPC) mixed with cholesterol or melatonin at various concentrations. Utilizing a confocal Raman microspectroscopy setup, we capture a DPPC conformation state by evaluating the number of trans/gauche bonds using I₁₀₆₄/I₁₀₉₀ and I₁₁₂₈/I₁₀₉₀ vibrational mode intensity ratios. We show that the cholesterol increases the number of trans bonds in DPPC hydrocarbon chains, that is, causing membrane ordering, while melatonin addition introduces gauche conformers, generating disorder. It is noticed that the I₁₁₂₈/I₁₀₉₀ intensity ratio is a more suitable parameter for the characterization of DPPC hydrocarbon chain structural properties compared with I₁₀₆₄/I₁₀₉₀. We thus clarify our experimental observations by performing careful density functional theory (DFT) calculations of Raman spectra for DPPC tails, containing up to three gauche bonds at different chain positions. The obtained results demonstrate the strong interconnection between 1064 and 1090 cm⁻¹ vibrational modes originating from their complex splitting and shifting along with continuous Raman activity redistribution upon various gauche bonds introduction, while it is not the case for 1128 and 1090 cm⁻¹ modes pair.

cholesterol , density functional theory , DPPC , melatonin , trans/gauche conformations

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Applied Plasmonics Laboratory, Belarusian State University of Informatics and Radioelectronics, Minsk, Belarus
Institute of Advanced Materials and Technologies, National University of Electronic Technology, Moscow, Zelenograd, Russian Federation
Department of Chemical Physics, Jagiellonian University (FCh JU), Krakow, Poland
Laboratory of Neutron Physics, Sector of Raman Spectroscopy, Joint Institute for Nuclear Research, Dubna, Russian Federation
Faculty of Physics and Technology, Al-Farabi Kazakh National University, Almaty, Kazakhstan

Applied Plasmonics Laboratory
Institute of Advanced Materials and Technologies
Department of Chemical Physics
Laboratory of Neutron Physics
Faculty of Physics and Technology

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