Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations

Autores
Bernini, Maria Celeste; Fairen Jimenez, David; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose; Snurr, Randall Q.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A series of bio-compatible metal–organic frameworks (MOFs) have been studied as potential carriers for drug delivery applications. Grand canonical Monte Carlo (GCMC) simulations were performed to study the adsorption of the model drug ibuprofen. Simulations were first validated with available experimental data for ibuprofen adsorption and release in MIL-53, MIL-100 and MIL-101. In the second stage, the study was extended to three additional MOFs with interesting properties in terms of bio-compatibility and porosity: CDMOF-1, based on edible precursors; MOF-74 containing a highly biocompatible metal (Mg); and BioMOF-100, a mesoporous MOF with extremely high pore volume. By comparing with experimental data, we show how GCMC simulation is able to predict the macroscopic performance of new porous MOFs in drug delivery applications, providing useful molecular-level insights and giving thermodynamic and structural details of the process. Adsorption isotherms, snapshots, energy of adsorption and radial distribution functions were used to analyse the drug delivery process.
Fil: Bernini, Maria Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Northwestern University; Estados Unidos
Fil: Fairen Jimenez, David. Northwestern University; Estados Unidos. University of Cambridge; Reino Unido
Fil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Snurr, Randall Q.. Northwestern University; Estados Unidos
Materia
Adsorption
Biocompatibility
Computer Simulation
Drug Delivery
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/32161
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/32161
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo SimulationsBernini, Maria CelesteFairen Jimenez, DavidPasinetti, Pedro MarceloRamirez Pastor, Antonio JoseSnurr, Randall Q.AdsorptionBiocompatibilityComputer SimulationDrug Deliveryhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A series of bio-compatible metal–organic frameworks (MOFs) have been studied as potential carriers for drug delivery applications. Grand canonical Monte Carlo (GCMC) simulations were performed to study the adsorption of the model drug ibuprofen. Simulations were first validated with available experimental data for ibuprofen adsorption and release in MIL-53, MIL-100 and MIL-101. In the second stage, the study was extended to three additional MOFs with interesting properties in terms of bio-compatibility and porosity: CDMOF-1, based on edible precursors; MOF-74 containing a highly biocompatible metal (Mg); and BioMOF-100, a mesoporous MOF with extremely high pore volume. By comparing with experimental data, we show how GCMC simulation is able to predict the macroscopic performance of new porous MOFs in drug delivery applications, providing useful molecular-level insights and giving thermodynamic and structural details of the process. Adsorption isotherms, snapshots, energy of adsorption and radial distribution functions were used to analyse the drug delivery process.Fil: Bernini, Maria Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Northwestern University; Estados UnidosFil: Fairen Jimenez, David. Northwestern University; Estados Unidos. University of Cambridge; Reino UnidoFil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Snurr, Randall Q.. Northwestern University; Estados UnidosRoyal Society of Chemistry2014-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/32161Bernini, Maria Celeste; Fairen Jimenez, David; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose; Snurr, Randall Q.; Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations; Royal Society of Chemistry; Journal of Materials Chemistry B; 2; 7; 1-2014; 766-7742050-750XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C3TB21328Einfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2014/tb/c3tb21328einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:34:29Zoai:ri.conicet.gov.ar:11336/32161instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:34:29.349CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
title Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
spellingShingle Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
Bernini, Maria Celeste
Adsorption
Biocompatibility
Computer Simulation
Drug Delivery
title_short Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
title_full Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
title_fullStr Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
title_full_unstemmed Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
title_sort Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations
dc.creator.none.fl_str_mv Bernini, Maria Celeste
Fairen Jimenez, David
Pasinetti, Pedro Marcelo
Ramirez Pastor, Antonio Jose
Snurr, Randall Q.
author Bernini, Maria Celeste
author_facet Bernini, Maria Celeste
Fairen Jimenez, David
Pasinetti, Pedro Marcelo
Ramirez Pastor, Antonio Jose
Snurr, Randall Q.
author_role author
author2 Fairen Jimenez, David
Pasinetti, Pedro Marcelo
Ramirez Pastor, Antonio Jose
Snurr, Randall Q.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Adsorption
Biocompatibility
Computer Simulation
Drug Delivery
topic Adsorption
Biocompatibility
Computer Simulation
Drug Delivery
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A series of bio-compatible metal–organic frameworks (MOFs) have been studied as potential carriers for drug delivery applications. Grand canonical Monte Carlo (GCMC) simulations were performed to study the adsorption of the model drug ibuprofen. Simulations were first validated with available experimental data for ibuprofen adsorption and release in MIL-53, MIL-100 and MIL-101. In the second stage, the study was extended to three additional MOFs with interesting properties in terms of bio-compatibility and porosity: CDMOF-1, based on edible precursors; MOF-74 containing a highly biocompatible metal (Mg); and BioMOF-100, a mesoporous MOF with extremely high pore volume. By comparing with experimental data, we show how GCMC simulation is able to predict the macroscopic performance of new porous MOFs in drug delivery applications, providing useful molecular-level insights and giving thermodynamic and structural details of the process. Adsorption isotherms, snapshots, energy of adsorption and radial distribution functions were used to analyse the drug delivery process.
Fil: Bernini, Maria Celeste. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Northwestern University; Estados Unidos
Fil: Fairen Jimenez, David. Northwestern University; Estados Unidos. University of Cambridge; Reino Unido
Fil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Ramirez Pastor, Antonio Jose. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Snurr, Randall Q.. Northwestern University; Estados Unidos
description A series of bio-compatible metal–organic frameworks (MOFs) have been studied as potential carriers for drug delivery applications. Grand canonical Monte Carlo (GCMC) simulations were performed to study the adsorption of the model drug ibuprofen. Simulations were first validated with available experimental data for ibuprofen adsorption and release in MIL-53, MIL-100 and MIL-101. In the second stage, the study was extended to three additional MOFs with interesting properties in terms of bio-compatibility and porosity: CDMOF-1, based on edible precursors; MOF-74 containing a highly biocompatible metal (Mg); and BioMOF-100, a mesoporous MOF with extremely high pore volume. By comparing with experimental data, we show how GCMC simulation is able to predict the macroscopic performance of new porous MOFs in drug delivery applications, providing useful molecular-level insights and giving thermodynamic and structural details of the process. Adsorption isotherms, snapshots, energy of adsorption and radial distribution functions were used to analyse the drug delivery process.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/32161
Bernini, Maria Celeste; Fairen Jimenez, David; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose; Snurr, Randall Q.; Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations; Royal Society of Chemistry; Journal of Materials Chemistry B; 2; 7; 1-2014; 766-774
2050-750X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32161
identifier_str_mv Bernini, Maria Celeste; Fairen Jimenez, David; Pasinetti, Pedro Marcelo; Ramirez Pastor, Antonio Jose; Snurr, Randall Q.; Screening of Bio-Compatible Metal-Organic Frameworks as Potential Drug Carriers using Monte Carlo Simulations; Royal Society of Chemistry; Journal of Materials Chemistry B; 2; 7; 1-2014; 766-774
2050-750X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C3TB21328E
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2014/tb/c3tb21328e
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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