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Artículo

Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study

Grillo, Damián AlexisIcon ; Albano, Juan Manuel RicardoIcon ; Mocskos, Esteban EduardoIcon ; Facelli, Julio C.; Pickholz, Mónica AndreaIcon ; Ferraro, Marta BeatrizIcon
Fecha de publicación: 06/2018
Editorial: American Institute of Physics
Revista: Journal of Chemical Physics
ISSN: 0021-9606
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Física de los Materiales Condensados

Resumen

In this work, we present results of coarse-grained simulations to study the encapsulation of prilocaine (PLC), both neutral and protonated, on copolymer bilayers through molecular dynamics simulations. Using a previously validated membrane model, we have simulated loaded bilayers at different drug concentrations and at low (protonated PLC) and high (neutral PLC) pH levels. We have characterized key structural parameters of the loaded bilayers in order to understand the effects of encapsulation of PLC on the bilayer structure and mechanical properties. Neutral PLC was encapsulated in the hydrophobic region leading to a thickness increase, while the protonated species partitioned between the water phase and the poly(ethylene oxide)-poly(butadiene) (PBD) interface, relaxing the PBD region and leading to a decrease in the thickness. The tangential pressures of the studied systems were calculated, and their components were decomposed in order to gain insights on their compensation. In all cases, it is observed that the loading of the membrane does not significantly decrease the stability of the bilayer, indicating that the system could be used for drug delivery.
Palabras clave: MOLECULAR DYNAMICS , POLYMERSOME , BLOCK COPOLYMERS , LOCAL ANESTHETICS
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/208130
DOI: http://dx.doi.org/10.1063/1.5028377
URL: https://pubs.aip.org/aip/jcp/article-abstract/148/21/214901/1079308/Mechanical-p
Colecciones
Articulos(CSC)
Articulos de CENTRO DE SIMULACION COMPUTACIONAL P/APLIC. TECNOLOGICAS
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Grillo, Damián Alexis; Albano, Juan Manuel Ricardo; Mocskos, Esteban Eduardo; Facelli, Julio C.; Pickholz, Mónica Andrea; et al.; Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study; American Institute of Physics; Journal of Chemical Physics; 148; 21; 6-2018; 1-9
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