A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes

Impressive work has been completed in recent decades on the transmembrane anion transport capability of small synthetic transporters from many different structural classes. However, very few predicting models have been proposed for the fast screening of compound libraries before spending time and re...

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Autores: Scorciapino, Mariano Andrea, Picci, Giacomo, Quesada Pato, Roberto, Lippolis, Vito, Caltagirone, Claudia
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Universidad de Burgos (UBU)
Repositorio:Repositorio Institucional de la Universidad de Burgos (RIUBU)
OAI Identifier:oai:riubu.ubu.es:10259/7625
Acceso en línea:http://hdl.handle.net/10259/7625
Access Level:acceso abierto
Palabra clave:Anion receptors
Anion recognition
Chloride transport
Dipicolineamide
Lipid vesicles
Squaramide
Supramolecular medicinal chemistry
Synthetic transporters
Variable time-step
Water to lipid partition
Química orgánica
Chemistry, Organic
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spelling A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid MembranesScorciapino, Mariano AndreaPicci, GiacomoQuesada Pato, RobertoLippolis, VitoCaltagirone, ClaudiaAnion receptorsAnion recognitionChloride transportDipicolineamideLipid vesiclesSquaramideSupramolecular medicinal chemistrySynthetic transportersVariable time-stepWater to lipid partitionQuímica orgánicaChemistry, OrganicImpressive work has been completed in recent decades on the transmembrane anion transport capability of small synthetic transporters from many different structural classes. However, very few predicting models have been proposed for the fast screening of compound libraries before spending time and resources on the laboratory bench for their synthesis. In this work, a new approach is presented which aims at describing the transport process by taking all the steps into explicit consideration, and includes all possible experiment-derived parameters. The algorithm is able to simulate the macroscopic experiments performed with lipid vesicles to assess the ion-transport ability of the synthetic transporters following a non-electrogenic uniport mechanism. While keeping calculation time affordable, the final goal is the curve-fitting of real experimental data—so, to obtain both an analysis and a predictive tool. The role and the relative weight of the different parameters is discussed and the agreement with the literature is shown by using the simulations of a virtual benchmark case. The fitting of real experimental curves is also shown for two transporters of different structural type.This research was funded by the University of Cagliari (FIR 2020). Financial support from MIUR (PRIN 2017 project 2017EKCS35), Fondazione di Sardegna (FdS Progetti Biennali di Ateneo, annualità 2018 and 2020) is also gratefully acknowledged.MDPI202320232022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10259/7625reponame:Repositorio Institucional de la Universidad de Burgos (RIUBU)instname:Universidad de Burgos (UBU)InglésMembranes. 2022, V. 12, n. 3, 292https://doi.org/10.3390/membranes12030292info:eu-repo/grantAgreement/MIUR/PRIN 2017/2017EKCS35Atribución 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:riubu.ubu.es:10259/76252026-05-28T07:56:11Z
dc.title.none.fl_str_mv A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
title A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
spellingShingle A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
Scorciapino, Mariano Andrea
Anion receptors
Anion recognition
Chloride transport
Dipicolineamide
Lipid vesicles
Squaramide
Supramolecular medicinal chemistry
Synthetic transporters
Variable time-step
Water to lipid partition
Química orgánica
Chemistry, Organic
title_short A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
title_full A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
title_fullStr A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
title_full_unstemmed A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
title_sort A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
dc.creator.none.fl_str_mv Scorciapino, Mariano Andrea
Picci, Giacomo
Quesada Pato, Roberto
Lippolis, Vito
Caltagirone, Claudia
author Scorciapino, Mariano Andrea
author_facet Scorciapino, Mariano Andrea
Picci, Giacomo
Quesada Pato, Roberto
Lippolis, Vito
Caltagirone, Claudia
author_role author
author2 Picci, Giacomo
Quesada Pato, Roberto
Lippolis, Vito
Caltagirone, Claudia
author2_role author
author
author
author
dc.subject.none.fl_str_mv Anion receptors
Anion recognition
Chloride transport
Dipicolineamide
Lipid vesicles
Squaramide
Supramolecular medicinal chemistry
Synthetic transporters
Variable time-step
Water to lipid partition
Química orgánica
Chemistry, Organic
topic Anion receptors
Anion recognition
Chloride transport
Dipicolineamide
Lipid vesicles
Squaramide
Supramolecular medicinal chemistry
Synthetic transporters
Variable time-step
Water to lipid partition
Química orgánica
Chemistry, Organic
description Impressive work has been completed in recent decades on the transmembrane anion transport capability of small synthetic transporters from many different structural classes. However, very few predicting models have been proposed for the fast screening of compound libraries before spending time and resources on the laboratory bench for their synthesis. In this work, a new approach is presented which aims at describing the transport process by taking all the steps into explicit consideration, and includes all possible experiment-derived parameters. The algorithm is able to simulate the macroscopic experiments performed with lipid vesicles to assess the ion-transport ability of the synthetic transporters following a non-electrogenic uniport mechanism. While keeping calculation time affordable, the final goal is the curve-fitting of real experimental data—so, to obtain both an analysis and a predictive tool. The role and the relative weight of the different parameters is discussed and the agreement with the literature is shown by using the simulations of a virtual benchmark case. The fitting of real experimental curves is also shown for two transporters of different structural type.
publishDate 2022
dc.date.none.fl_str_mv 2022
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10259/7625
url http://hdl.handle.net/10259/7625
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Membranes. 2022, V. 12, n. 3, 292
https://doi.org/10.3390/membranes12030292
info:eu-repo/grantAgreement/MIUR/PRIN 2017/2017EKCS35
dc.rights.none.fl_str_mv Atribución 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Atribución 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Repositorio Institucional de la Universidad de Burgos (RIUBU)
instname:Universidad de Burgos (UBU)
instname_str Universidad de Burgos (UBU)
reponame_str Repositorio Institucional de la Universidad de Burgos (RIUBU)
collection Repositorio Institucional de la Universidad de Burgos (RIUBU)
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.301603

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