Computational model for membrane transporters: Potential implications for cancer

Autores
Carusela, María Florencia; Rubi, J. Miguel
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
To explain the increased transport of nutrients and metabolites and to control the movement of drug molecules through the transporters to the cancer cells, it is important to understand the exact mechanism of their structure and activity, as well as their biological and physical characteristics. We propose a computational model that reproduces the functionality of membrane transporters by quantifying the flow of substrates through the cell membrane. The model identifies the force induced by conformational changes of the transporter due to hydrolysis of ATP, in ABC transporters, or by an electrochemical gradient of ions, in secondary transporters. The transport rate is computed by averaging the velocity generated by the force along the paths followed by the substrates. The results obtained are in accordance with the experiments. The model provides an overall framework for analyzing the membrane transport proteins that regulate the flows of ions, nutrients and other molecules across the cell membranes, and their activities.
Fil: Carusela, María Florencia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de General Sarmiento. Instituto de Ciencias; Argentina
Fil: Rubi, J. Miguel. Universidad de Barcelona; España
Materia
Cancer transporters
Membrane transport mechanisms
Entropic forces
Langevin equation
Cancer therapies
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/157824
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Computational model for membrane transporters: Potential implications for cancerCarusela, María FlorenciaRubi, J. MiguelCancer transportersMembrane transport mechanismsEntropic forcesLangevin equationCancer therapieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1To explain the increased transport of nutrients and metabolites and to control the movement of drug molecules through the transporters to the cancer cells, it is important to understand the exact mechanism of their structure and activity, as well as their biological and physical characteristics. We propose a computational model that reproduces the functionality of membrane transporters by quantifying the flow of substrates through the cell membrane. The model identifies the force induced by conformational changes of the transporter due to hydrolysis of ATP, in ABC transporters, or by an electrochemical gradient of ions, in secondary transporters. The transport rate is computed by averaging the velocity generated by the force along the paths followed by the substrates. The results obtained are in accordance with the experiments. The model provides an overall framework for analyzing the membrane transport proteins that regulate the flows of ions, nutrients and other molecules across the cell membranes, and their activities.Fil: Carusela, María Florencia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de General Sarmiento. Instituto de Ciencias; ArgentinaFil: Rubi, J. Miguel. Universidad de Barcelona; EspañaFrontiers Media2021-02-22info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdftext/plainapplication/pdfhttp://hdl.handle.net/11336/157824Carusela, María Florencia; Rubi, J. Miguel; Computational model for membrane transporters: Potential implications for cancer; Frontiers Media; Frontiers in Cell and Developmental Biology; 9; 642665; 22-2-2021; 1-62296-634XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.3389/fcell.2021.642665info:eu-repo/semantics/altIdentifier/url/https://www.frontiersin.org/articles/10.3389/fcell.2021.642665/fullinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:20:31Zoai:ri.conicet.gov.ar:11336/157824instacron: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 10:20:31.359CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Computational model for membrane transporters: Potential implications for cancer
title Computational model for membrane transporters: Potential implications for cancer
spellingShingle Computational model for membrane transporters: Potential implications for cancer
Carusela, María Florencia
Cancer transporters
Membrane transport mechanisms
Entropic forces
Langevin equation
Cancer therapies
title_short Computational model for membrane transporters: Potential implications for cancer
title_full Computational model for membrane transporters: Potential implications for cancer
title_fullStr Computational model for membrane transporters: Potential implications for cancer
title_full_unstemmed Computational model for membrane transporters: Potential implications for cancer
title_sort Computational model for membrane transporters: Potential implications for cancer
dc.creator.none.fl_str_mv Carusela, María Florencia
Rubi, J. Miguel
author Carusela, María Florencia
author_facet Carusela, María Florencia
Rubi, J. Miguel
author_role author
author2 Rubi, J. Miguel
author2_role author
dc.subject.none.fl_str_mv Cancer transporters
Membrane transport mechanisms
Entropic forces
Langevin equation
Cancer therapies
topic Cancer transporters
Membrane transport mechanisms
Entropic forces
Langevin equation
Cancer therapies
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv To explain the increased transport of nutrients and metabolites and to control the movement of drug molecules through the transporters to the cancer cells, it is important to understand the exact mechanism of their structure and activity, as well as their biological and physical characteristics. We propose a computational model that reproduces the functionality of membrane transporters by quantifying the flow of substrates through the cell membrane. The model identifies the force induced by conformational changes of the transporter due to hydrolysis of ATP, in ABC transporters, or by an electrochemical gradient of ions, in secondary transporters. The transport rate is computed by averaging the velocity generated by the force along the paths followed by the substrates. The results obtained are in accordance with the experiments. The model provides an overall framework for analyzing the membrane transport proteins that regulate the flows of ions, nutrients and other molecules across the cell membranes, and their activities.
Fil: Carusela, María Florencia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de General Sarmiento. Instituto de Ciencias; Argentina
Fil: Rubi, J. Miguel. Universidad de Barcelona; España
description To explain the increased transport of nutrients and metabolites and to control the movement of drug molecules through the transporters to the cancer cells, it is important to understand the exact mechanism of their structure and activity, as well as their biological and physical characteristics. We propose a computational model that reproduces the functionality of membrane transporters by quantifying the flow of substrates through the cell membrane. The model identifies the force induced by conformational changes of the transporter due to hydrolysis of ATP, in ABC transporters, or by an electrochemical gradient of ions, in secondary transporters. The transport rate is computed by averaging the velocity generated by the force along the paths followed by the substrates. The results obtained are in accordance with the experiments. The model provides an overall framework for analyzing the membrane transport proteins that regulate the flows of ions, nutrients and other molecules across the cell membranes, and their activities.
publishDate 2021
dc.date.none.fl_str_mv 2021-02-22
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/11336/157824
Carusela, María Florencia; Rubi, J. Miguel; Computational model for membrane transporters: Potential implications for cancer; Frontiers Media; Frontiers in Cell and Developmental Biology; 9; 642665; 22-2-2021; 1-6
2296-634X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/157824
identifier_str_mv Carusela, María Florencia; Rubi, J. Miguel; Computational model for membrane transporters: Potential implications for cancer; Frontiers Media; Frontiers in Cell and Developmental Biology; 9; 642665; 22-2-2021; 1-6
2296-634X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.3389/fcell.2021.642665
info:eu-repo/semantics/altIdentifier/url/https://www.frontiersin.org/articles/10.3389/fcell.2021.642665/full
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
text/plain
application/pdf
dc.publisher.none.fl_str_mv Frontiers Media
publisher.none.fl_str_mv Frontiers Media
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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