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

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 c...

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Detalles Bibliográficos
Publicado: 2018
Materias:
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
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v148_n21_p_Grillo
http://hdl.handle.net/20.500.12110/paper_00219606_v148_n21_p_Grillo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00219606_v148_n21_p_Grillo
record_format dspace
spelling paper:paper_00219606_v148_n21_p_Grillo2023-06-08T14:44:29Z Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study 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 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). 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v148_n21_p_Grillo http://hdl.handle.net/20.500.12110/paper_00219606_v148_n21_p_Grillo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 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
spellingShingle 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
Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study
topic_facet 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
description 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).
title Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study
title_short Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study
title_full Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study
title_fullStr Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study
title_full_unstemmed Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study
title_sort mechanical properties of drug loaded diblock copolymer bilayers: a molecular dynamics study
publishDate 2018
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v148_n21_p_Grillo
http://hdl.handle.net/20.500.12110/paper_00219606_v148_n21_p_Grillo
_version_ 1768545539588096000

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