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Theoretical investigation of molecular structure and stability of bilayers membranes containing oxidized lipids

STSM by Aziz Aboulmouhajir, Professor

Period of mission: from 29/04/2013 to 02/06/2013

Home institution: Équipe de Chemoinformatique et Spectroscopie, Université Chouaib Doukkali, El Jadida, Morocco

Host institution: Équipe de Chimie et Biochimie Théoriques, CNRS, Université de Lorraine, Nancy, France

The membrane lipids are the primary targets for free radical attack. Furthermore, it was recently suggested (Dr. Luis Mir’s Communication at the EBTT 2012 Meeting in Ljubljana) that one of the main effects of very intense (100 kV/cm) electric fields on lipid membranes is to induce lipid oxidation causing their destabilization even after switching off the electric field. Although the lipids conformations depend on self-assembly structure of the membrane and the external field effects favorable to its alignment, we have used the ab initio computations to determine initially the electronic distribution within isolated phospholipids. We have determined the most stable conformer of POPC and PLPC and quantified the weakest CH bonds prone to abstraction by peroxyl or alkoxyl radicals in initiation phase of oxidation. The bisallylic position is found targeted preferentially by radical abstraction compared to the allylic ones. We have also found that the steric arrangement of the homoconjugated unsaturated carbon-carbon with respect to CH2 which is flanked between them, makes hydrogens not equivalent in terms of abstraction. Furthermore, the possibilities of electron delocalization after H ̇ abstraction and LOO ̇ fragmentation or rearrangement were also studied. We were also interested in the generation of a molecular mechanics energy function of the oxidized forms of these phospholipids by two approaches: either by producing a spectroscopically determined force field (SDFF) - based on scaled ab initio force field parameters - for some specific fragments of oxidized species, or by parameterization of non standard interactions in the oxidized species by creating new covalent links between known model compounds. We agreed with the host laboratory on the possibility of exchange of students.


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