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Grillo, D.A.; Albano, J.M.R.; Mocskos, E.E.; Facelli, J.C.; Pickholz, M.; Ferraro, M.B. "Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study" (2018) Journal of Chemical Physics. 148(21)
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Abstract:

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. © 2018 Author(s).

Registro:

Documento: Artículo
Título:Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study
Autor:Grillo, D.A.; Albano, J.M.R.; Mocskos, E.E.; Facelli, J.C.; Pickholz, M.; Ferraro, M.B.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina
Instituto de Física de Buenos Aires (IFIBA), CONICET-Universidad de Buenos Aires, Buenos Aires, Argentina
Departamento de Computación, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina
Centro de Simulación Computacional P/Aplic Tecnológicas, CONICET, Godoy Cruz 2390, Buenos Aires, Argentina
Department of Biomedical Informatics, University of Utah, 421 Wakara Way, Salt Lake City, UT 84108, United States
Palabras clave:Budget control; Drug delivery; Ethylene; Mechanical properties; Polyethylene oxides; Protonation; Bi-layer structure; Coarse-grained; Drug concentration; Hydrophobic regions; Membrane modeling; Molecular dynamics simulations; Protonated species; Structural parameter; Molecular dynamics
Año:2018
Volumen:148
Número:21
DOI: http://dx.doi.org/10.1063/1.5028377
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v148_n21_p_Grillo

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Citas:

---------- APA ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M. & Ferraro, M.B. (2018) . Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study. Journal of Chemical Physics, 148(21).
http://dx.doi.org/10.1063/1.5028377
---------- CHICAGO ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B. "Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study" . Journal of Chemical Physics 148, no. 21 (2018).
http://dx.doi.org/10.1063/1.5028377
---------- MLA ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B. "Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study" . Journal of Chemical Physics, vol. 148, no. 21, 2018.
http://dx.doi.org/10.1063/1.5028377
---------- VANCOUVER ----------
Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B. Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study. J Chem Phys. 2018;148(21).
http://dx.doi.org/10.1063/1.5028377