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dc.contributor.author
Miguel, Virginia
dc.contributor.author
Defonsi Lestard, Maria Eliana
dc.contributor.author
Tuttolomondo, María Victoria
dc.contributor.author
Díaz, Sonia B.
dc.contributor.author
Ben Altabef, Aida
dc.contributor.author
Puiatti, Marcelo
dc.contributor.author
Pierini, Adriana Beatriz
dc.date.available
2016-09-02T20:21:06Z
dc.date.issued
2015-10
dc.identifier.citation
Miguel, Virginia; Defonsi Lestard, Maria Eliana; Tuttolomondo, María Victoria; Díaz, Sonia B.; Ben Altabef, Aida; et al.; Molecular View of the Interaction of S-Methyl Methanethiosulfonate with DPPC Bilayer; Elsevier; Biochimica Et Biophysica Acta - Biomembranes; 1858; 1; 10-2015; 38-46
dc.identifier.issn
0005-2736
dc.identifier.uri
http://hdl.handle.net/11336/7409
dc.description.abstract
We present molecular dynamics (MD) simulation studies of the interaction of a chemo preventive and protective agent, S-methyl methanethiosulfonate (MMTS), with a model bilayer of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC). We analyzed and compared its diffusion mechanisms with the related molecule dimethyl sulfoxide (DMSO). We obtained spatially resolved free energy profiles of MMTS partition into a DPPC bilayer in the liquid-crystalline phase through Potential of Mean Force (PMF) calculations using an umbrella sampling technique. These profiles showed a minimum for MMTS close to the carbonyl region of DPPC. The location of MMTS molecules in the DPPC bilayer observed in the MD were confirmed by previous SERS studies.1 We decomposed PMF profiles into entropic and enthalpic contributions. These results showed that the driving force for the partitioning of MMTS into the upper region of DPPC is driven by a favorable entropy change while partitioning into the acyl chains is driven by enthalpy. On the other hand, the partition of DMSO into the membrane is not favored, and is driven by entropy instead of enthalpy. Free diffusion MD simulations using all atom and coarse grained (CG) models of DPPC in presence of MMTS were used to analyze the effect of DPPC-MMTS interaction. Density profiles showed that MMTS locates preferentially in the carbonyl region, as expected according to the PMF profile and the experimental evidence. MMTS presented two differential effects over the packing of DPPC hydrocarbonate chains at low or at high molar ratios. An ordering effect was observed when a CG MMTS model was used. Finally, free diffusion MD and PMF decomposition for DMSO were used for comparison.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Molecular Dynamics
dc.subject
Dppc
dc.subject
S-Methyl Methanethiosulfonate
dc.subject
Pmf
dc.subject.classification
Química Orgánica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Molecular View of the Interaction of S-Methyl Methanethiosulfonate with DPPC Bilayer
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-07-25T19:33:39Z
dc.journal.volume
1858
dc.journal.number
1
dc.journal.pagination
38-46
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Miguel, Virginia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
dc.description.fil
Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
dc.description.fil
Fil: Tuttolomondo, María Victoria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
dc.description.fil
Fil: Díaz, Sonia B.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
dc.description.fil
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
dc.description.fil
Fil: Puiatti, Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
dc.description.fil
Fil: Pierini, Adriana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Instituto de Investigaciones En Físicoquímica de Córdoba; Argentina
dc.journal.title
Biochimica Et Biophysica Acta - Biomembranes
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0005273615003363
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.bbamem.2015.10.008
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