Study of the benzocaine transfer from aqueous solution to the interior of a biological membrane

Artículo

Autoría

PORASSO, RODOLFO DANIEL ; Drew Bennett, W. F. ; Oliveira Costa, S. D. ; Lopez Cascales, Jose Javier

Fecha

2009

Editorial y Lugar de Edición

ACS

Revista

JOURNAL OF PHYSICAL CHEMISTRY B, vol. 113 (pp. 9988-9994) ACS

Resumen Información suministrada por el agente en SIGEVA

The precise molecular mechanism of general anesthetics remains unknown. It is therefore important to understand where molecules with anesthetic properties localize within biological membranes. We have determined the free energy profile of a benzocaine molecule (BZC) across a biological membrane using molecular dynamics simulation. We use an asymmetric phospholipid bilayer with DPPS in one leaflet of a DPPC bilayer,1 to model a biologically bilayer. From the free energy profile, we predict the z... The precise molecular mechanism of general anesthetics remains unknown. It is therefore important to understand where molecules with anesthetic properties localize within biological membranes. We have determined the free energy profile of a benzocaine molecule (BZC) across a biological membrane using molecular dynamics simulation. We use an asymmetric phospholipid bilayer with DPPS in one leaflet of a DPPC bilayer,1 to model a biologically bilayer. From the free energy profile, we predict the zone of actuation of a benzocaine is located in the hydrocarbon region or at the end of the lipid head, depending of the presence of charged lipids (DPPS) in the leaflet. We observe a moderate increase in the disorder of the membrane and in particular an increase in the disorder of DPPS. Static and dynamic physicochemical properties of the benzocaine, such as its dipole orientation, translational diffusion coefficient and rotational relaxation time were measured.1 to model a biologically bilayer. From the free energy profile, we predict the zone of actuation of a benzocaine is located in the hydrocarbon region or at the end of the lipid head, depending of the presence of charged lipids (DPPS) in the leaflet. We observe a moderate increase in the disorder of the membrane and in particular an increase in the disorder of DPPS. Static and dynamic physicochemical properties of the benzocaine, such as its dipole orientation, translational diffusion coefficient and rotational relaxation time were measured.

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Palabras Clave

MOLECULAR DYNAMICSBENZOCAINEASYMMETRIC MEMBRANEFREE ENERGY

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http://hdl.handle.net/11336/235731