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Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

In the context of nanomedicine, liposils (liposomes and silica) have a strong potential for drug storage and release schemes: such materials combine the intrinsic properties of liposome (encapsulation) and silica (increased rigidity, protective coating, pH degradability). In this work, an original a... Full description

Journal Title: Journal of the American Chemical Society October 26, 2011, Vol.133(42), pp.16815-16827
Main Author: Folliet, Nicolas
Other Authors: Roiland, Claire , Bégu, Sylvie , Aubert, Anne , Mineva, Tzonka , Goursot, Annick , Selvaraj, Kaliaperumal , Duma, Luminita , Tielens, Frederik , Mauri, Francesco , Laurent, Guillaume , Bonhomme, Christian , Gervais, Christel , Babonneau, Florence , Azaïs, Thierry
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1520-5126 ; DOI: 1520-5126 ; DOI: 10.1021/ja201002r
Link: http://search.proquest.com/docview/900624680/?pq-origsite=primo
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title: Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.
format: Article
creator:
  • Folliet, Nicolas
  • Roiland, Claire
  • Bégu, Sylvie
  • Aubert, Anne
  • Mineva, Tzonka
  • Goursot, Annick
  • Selvaraj, Kaliaperumal
  • Duma, Luminita
  • Tielens, Frederik
  • Mauri, Francesco
  • Laurent, Guillaume
  • Bonhomme, Christian
  • Gervais, Christel
  • Babonneau, Florence
  • Azaïs, Thierry
subjects:
  • Capsules–Chemistry
  • Liposomes–Chemistry
  • Microscopy, Electron, Scanning–Chemistry
  • Molecular Structure–Chemistry
  • Quantum Theory–Chemistry
  • Silicon Dioxide–Chemistry
  • Surface Properties–Chemistry
  • Capsules
  • Liposomes
  • Silicon Dioxide
ispartof: Journal of the American Chemical Society, October 26, 2011, Vol.133(42), pp.16815-16827
description: In the context of nanomedicine, liposils (liposomes and silica) have a strong potential for drug storage and release schemes: such materials combine the intrinsic properties of liposome (encapsulation) and silica (increased rigidity, protective coating, pH degradability). In this work, an original approach combining solid state NMR, molecular dynamics, first principles geometry optimization, and NMR parameters calculation allows the building of a precise representation of the organic/inorganic interface in liposils. {(1)H-(29)Si}(1)H and {(1)H-(31)P}(1)H Double Cross-Polarization (CP) MAS NMR experiments were implemented in order to explore the proton chemical environments around the silica and the phospholipids, respectively. Using VASP (Vienna Ab Initio Simulation Package), DFT calculations including molecular dynamics, and geometry optimization lead to the determination of energetically favorable configurations of a DPPC (dipalmitoylphosphatidylcholine) headgroup adsorbed onto a hydroxylated silica surface that corresponds to a realistic model of an amorphous silica slab. These data combined with first principles NMR parameters calculations by GIPAW (Gauge Included Projected Augmented Wave) show that the phosphate moieties are not directly interacting with silanols. The stabilization of the interface is achieved through the presence of water molecules located in-between the head groups of the phospholipids and the silica surface forming an interfacial H-bonded water layer. A detailed study of the (31)P chemical shift anisotropy (CSA) parameters allows us to interpret the local dynamics of DPPC in liposils. Finally, the VASP/solid state NMR/GIPAW combined approach can be extended to a large variety of organic-inorganic hybrid interfaces.
language: eng
source:
identifier: E-ISSN: 1520-5126 ; DOI: 1520-5126 ; DOI: 10.1021/ja201002r
fulltext: no_fulltext
issn:
  • 15205126
  • 1520-5126
url: Link


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titleInvestigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.
creatorFolliet, Nicolas ; Roiland, Claire ; Bégu, Sylvie ; Aubert, Anne ; Mineva, Tzonka ; Goursot, Annick ; Selvaraj, Kaliaperumal ; Duma, Luminita ; Tielens, Frederik ; Mauri, Francesco ; Laurent, Guillaume ; Bonhomme, Christian ; Gervais, Christel ; Babonneau, Florence ; Azaïs, Thierry
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descriptionIn the context of nanomedicine, liposils (liposomes and silica) have a strong potential for drug storage and release schemes: such materials combine the intrinsic properties of liposome (encapsulation) and silica (increased rigidity, protective coating, pH degradability). In this work, an original approach combining solid state NMR, molecular dynamics, first principles geometry optimization, and NMR parameters calculation allows the building of a precise representation of the organic/inorganic interface in liposils. {(1)H-(29)Si}(1)H and {(1)H-(31)P}(1)H Double Cross-Polarization (CP) MAS NMR experiments were implemented in order to explore the proton chemical environments around the silica and the phospholipids, respectively. Using VASP (Vienna Ab Initio Simulation Package), DFT calculations including molecular dynamics, and geometry optimization lead to the determination of energetically favorable configurations of a DPPC (dipalmitoylphosphatidylcholine) headgroup adsorbed onto a hydroxylated silica surface that corresponds to a realistic model of an amorphous silica slab. These data combined with first principles NMR parameters calculations by GIPAW (Gauge Included Projected Augmented Wave) show that the phosphate moieties are not directly interacting with silanols. The stabilization of the interface is achieved through the presence of water molecules located in-between the head groups of the phospholipids and the silica surface forming an interfacial H-bonded water layer. A detailed study of the (31)P chemical shift anisotropy (CSA) parameters allows us to interpret the local dynamics of DPPC in liposils. Finally, the VASP/solid state NMR/GIPAW combined approach can be extended to a large variety of organic-inorganic hybrid interfaces.
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