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Monte Carlo simulations of the distributions of intra- and extra-vesicular ions and membrane associated charges in hybrid liposomes composed of negatively charged tetraether and zwitterionic diester phospholipids

1 Department of Neurology, Icahn School of Medicine at Mount Sinai, New York, New York 10029, USA
2 Department of Medical Genetics and Molecular Biochemistry, The Lewis Katz School of Medicine at Temple University, Philadelphia, Pennsylvania 19140, USA

Special Issues: Membrane Organization

Here, we model a negatively charged lipid vesicle, composed of a mixture of bipolar tetraether and diester (or diether) phospholipid molecules, by a spherical shell that has zero ion permeability. We take into consideration all the charge-charge interactions between intra-vesicular ions, extra-vesicular ions, and membrane lipid associated charges. Monte Carlo simulations result in homogeneous and double-exponential ion distribution, respectively, in the intra- and extra-vesicular space. The extra-vesicular ion concentration close to the membrane surface is proportional to the total amount of the membrane charges (Nm) and is independent of the partitioning of the membrane charges between the outer (Nom) and inner membrane (Nim) surface. This result shows that one should not disregard the effect of the charges on the inner membrane surface when calculating the ion distributions around a charged vesicle. If the partitioning of the membrane charges is not restricted (i.e., lipid flip-flop is allowed), then at different Nm, the Nom/Nim ratio remains constant and the value of Nom/Nim, as a consequence of the interaction between every charges of the model, is close to, but significantly higher than, the ratio of the outer to the inner surface area of the membrane. These results indicate that the amount and the orientation of the negatively-charged tetraether lipids in the membrane are important determinants of membrane properties in tetraether/zwitterionic diester phospholipid liposomes. Finally we compared the results of our discrete charge model and continuous models based on the solutions of the Poisson-Boltzmann equation and pointed out qualitative similarities and sometimes major quantitative differences between these two types of models.
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1. Gliozzi A, Relini A, Chong P (2002) Structure and permeability properties of biomimetic membranes of bolaform archaeal tetraether lipids. J Memb Sci 206: 131–147.    

2. Cario A, Grossi V, Schaeffer P, et al. (2015) Membrane homeoviscous adaptation in the piezo-hyperthermophilic archaeon thermococcus barophilus. Front Microbiol 6: 1152.

3. Rethore G, Montier T, Le Gall T, et al. (2007) Archaeosomes based on synthetic tetraether-like lipids as novel versatile gene delivery systems. Chem Commun 20: 2054–2056.

4. Attar A, Ogan A, Yucel S, et al. (2016) The potential of archaeosomes as carriers of pDNA into mammalian cells. Artif Cell Nanomed Biotech 44: 710–716.

5. Li Z, Chen J, Sun W, et al. (2010) Investigation of archaeosomes as carriers for oral delivery of peptides. Biochem Biophys Res Commun 394: 412–417.    

6. Moghimipour E, Kargar M, Ramezani Z, et al. (2013) The potent in vitro skin permeation of archaeosome made from lipids extracted of Sulfolobus acidocaldarius. Archaea 2013: 1–7.

7. Mahmoud G, Jedelska J, Strehlow B, et al. (2015) Bipolar tetraether lipids derived from thermoacidophilic archaeon Sulfolobus acidocaldarius for membrane stabilization of chlorin e6 based liposomes for photodynamic therapy. Eur J Pharm Biopharm 95: 88–98.    

8. Chong P (2010) Archaebacterial bipolar tetraether lipids: Physico-chemical and membrane properties. Chem Phys Lipids 163: 253–265.    

9. Kates M (1992) Archaebacterial lipids: structure, biosynthesis and function, In: Danson MJ, Hough DW, Lunt GG, Editors, The Archaebacteria: Biochemistry and Biotechnology, London: Portland Press, 51–72.

10. Langworthy T (1985) Lipids of archaebacteria, In: Woese CR, Wolfe RS, Editors, Archaebacteria, New York: Academic Press, 459–497.

11. Sprott G (1992) Structures of archaebacterial membrane lipids. J Bioenerg Biomembr 24: 555–566.    

12. Chong P, Ayesa U, Daswani V, et al. (2012) On physical properties of tetraether lipid membranes: Effects of cyclopentane rings. Archaea 6: 138439.

13. Israelachvili J (1985) Intermolecular and Surface Forces, London: Academic Press.

14. Tuinier R (2003) Approximate solutions to Poisson-Boltzmann equation in spherical and cylindrical geometry. J. Colloid Interf Sci 258: 45–49.    

15. D'yachkov L (2005) Analytical solution of the Poisson-Boltzmann equation in cases of spherical and axial symmetry. Tech Phys Lett 31: 204–207.    

16. Newton I (1687) Philosophiae Naturalis Principia Mathematica, London.

17. Hunter R (1987) Foundation of Colloid Science, Oxford: Clarendon Press.

18. Winterhalter M, Helfrich W (1988) Effect of surface charge on the curvature elasticity of membranes. J Phys Chem 92: 6865–6867.    

19. Israelachvili J (1973) Theoretical considerations on the asymmetric distribution of charged phospholipid molecules on the inner and outer layers of curved bilayer membranes. Biochim Biophys Acta 323: 659–663.    

20. Press W, Flannery B, Teukolsky S, et al. (1986) Numerical Recipes, Cambridge University Press.

21. Cheng S, Chou G, Buie C, et al. (2016) Maximally asymmetric transbilayer distribution of anionic lipids alters the structure and interaction with lipids of an amyloidogenic protein dimer bound to the membrane surface. Chem Phys Lipids 196: 33–51.    

22. Ayesa U, Gray B, Pak K, et al. (2017) Liposomes containing lipid-soluble Zn(II)-bis-dipicolylamine derivative show potential to be targeted to phosphatidylserine on the surface of cancer cells. Mol Pharm 14: 147–156.    

Copyright Info: © 2017, István P. Sugár, Parkson Lee-Gau Chong, et al., licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution Licese (http://creativecommons.org/licenses/by/4.0)

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