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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Autores principales: Grillo, D.A., Albano, J.M.R., Mocskos, E.E., Facelli, J.C., Pickholz, M., Ferraro, M.B.
Formato: JOUR
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: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 todo:paper_00219606_v148_n21_p_Grillo
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spelling todo:paper_00219606_v148_n21_p_Grillo2023-10-03T14:24:38Z Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study Grillo, D.A. Albano, J.M.R. Mocskos, E.E. Facelli, J.C. Pickholz, M. Ferraro, M.B. 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). JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
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
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).
format JOUR
author Grillo, D.A.
Albano, J.M.R.
Mocskos, E.E.
Facelli, J.C.
Pickholz, M.
Ferraro, M.B.
author_facet Grillo, D.A.
Albano, J.M.R.
Mocskos, E.E.
Facelli, J.C.
Pickholz, M.
Ferraro, M.B.
author_sort Grillo, D.A.
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v148_n21_p_Grillo
work_keys_str_mv AT grilloda mechanicalpropertiesofdrugloadeddiblockcopolymerbilayersamoleculardynamicsstudy
AT albanojmr mechanicalpropertiesofdrugloadeddiblockcopolymerbilayersamoleculardynamicsstudy
AT mocskosee mechanicalpropertiesofdrugloadeddiblockcopolymerbilayersamoleculardynamicsstudy
AT facellijc mechanicalpropertiesofdrugloadeddiblockcopolymerbilayersamoleculardynamicsstudy
AT pickholzm mechanicalpropertiesofdrugloadeddiblockcopolymerbilayersamoleculardynamicsstudy
AT ferraromb mechanicalpropertiesofdrugloadeddiblockcopolymerbilayersamoleculardynamicsstudy
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