Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions

The development of water-soluble multicharged macrocycles has opened promising pathways in biomedical applications, enabling selective molecular recognition for therapeutic and diagnostic uses. Yet, traditional polyanionic and polycationic receptors often face performance limitations under realistic...

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Autores: Gómez González, Borja, Basílio, Nuno, Baz Araújo, Belén, Paleo Pillado, María Rita, Sardina López, Francisco Javier, Pérez Lorenzo, Moisés, García Río, Luis
Tipo de recurso: artículo
Fecha de publicación:2025
País:España
Institución:Universidad de Santiago de Compostela (USC)
Repositorio:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Idioma:inglés
OAI Identifier:oai:minerva.usc.gal:10347/44403
Acceso en línea:https://hdl.handle.net/10347/44403
Access Level:acceso abierto
Palabra clave:Anions
Ions
Macrocycles
Molecular mechanics
Receptors
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spelling Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditionsGómez González, BorjaBasílio, NunoBaz Araújo, BelénPaleo Pillado, María RitaSardina López, Francisco JavierPérez Lorenzo, MoisésGarcía Río, LuisAnionsIonsMacrocyclesMolecular mechanicsReceptorsThe development of water-soluble multicharged macrocycles has opened promising pathways in biomedical applications, enabling selective molecular recognition for therapeutic and diagnostic uses. Yet, traditional polyanionic and polycationic receptors often face performance limitations under realistic operating conditions. A major drawback is the natural tendency of these polycharged hosts to experience increasing screening effects as concentration rises due to self-ion pairing phenomena, which can reduce binding efficiency by several orders of magnitude. These issues are further intensified when polyionic receptors are used in high-salinity environments, typically used to replicate physiological settings, where the abundance of ions introduces additional screening effects that diminish the supramolecular affinity for a wide range of guests. This study presents a new approach that leverages zwitterionic synthetic receptors with rationally engineered architectures to overcome these challenges. By incorporation of specific structural features, self-ion pairing is eliminated, effectively making host concentration no longer a controlling factor in the thermodynamics of the complexation process. Additionally, these dual-charged hosts achieve self-contained stabilization, naturally shielding recognition sites from external ion interference under high-salinity conditions. Furthermore, the ability of these supramolecular hosts to encapsulate zwitterionic guests, a challenging task due to the strong solvation of these molecules in aqueous solution, adds significant value to the functional versatility of these macrocycles. Altogether, these findings represent a significant advancement in the design of stable and adaptable receptor systems for complex environmentsAmerican Chemical SocietyUniversidade de Santiago de Compostela. Departamento de Química FísicaUniversidade de Santiago de Compostela. Departamento de Química Orgánica20252025-04-1720252025-04-17journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/10347/44403reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostelainstname:Universidad de Santiago de Compostela (USC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2© 2025 American Chemical Society. This publication is licensed under CC-BY 4.0http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:minerva.usc.gal:10347/444032026-06-15T12:47:27Z
dc.title.none.fl_str_mv Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
title Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
spellingShingle Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
Gómez González, Borja
Anions
Ions
Macrocycles
Molecular mechanics
Receptors
title_short Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
title_full Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
title_fullStr Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
title_full_unstemmed Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
title_sort Rational design of supramolecular receptors for consistent binding affinities under high-salinity conditions
dc.creator.none.fl_str_mv Gómez González, Borja
Basílio, Nuno
Baz Araújo, Belén
Paleo Pillado, María Rita
Sardina López, Francisco Javier
Pérez Lorenzo, Moisés
García Río, Luis
author Gómez González, Borja
author_facet Gómez González, Borja
Basílio, Nuno
Baz Araújo, Belén
Paleo Pillado, María Rita
Sardina López, Francisco Javier
Pérez Lorenzo, Moisés
García Río, Luis
author_role author
author2 Basílio, Nuno
Baz Araújo, Belén
Paleo Pillado, María Rita
Sardina López, Francisco Javier
Pérez Lorenzo, Moisés
García Río, Luis
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidade de Santiago de Compostela. Departamento de Química Física
Universidade de Santiago de Compostela. Departamento de Química Orgánica
dc.subject.none.fl_str_mv Anions
Ions
Macrocycles
Molecular mechanics
Receptors
topic Anions
Ions
Macrocycles
Molecular mechanics
Receptors
description The development of water-soluble multicharged macrocycles has opened promising pathways in biomedical applications, enabling selective molecular recognition for therapeutic and diagnostic uses. Yet, traditional polyanionic and polycationic receptors often face performance limitations under realistic operating conditions. A major drawback is the natural tendency of these polycharged hosts to experience increasing screening effects as concentration rises due to self-ion pairing phenomena, which can reduce binding efficiency by several orders of magnitude. These issues are further intensified when polyionic receptors are used in high-salinity environments, typically used to replicate physiological settings, where the abundance of ions introduces additional screening effects that diminish the supramolecular affinity for a wide range of guests. This study presents a new approach that leverages zwitterionic synthetic receptors with rationally engineered architectures to overcome these challenges. By incorporation of specific structural features, self-ion pairing is eliminated, effectively making host concentration no longer a controlling factor in the thermodynamics of the complexation process. Additionally, these dual-charged hosts achieve self-contained stabilization, naturally shielding recognition sites from external ion interference under high-salinity conditions. Furthermore, the ability of these supramolecular hosts to encapsulate zwitterionic guests, a challenging task due to the strong solvation of these molecules in aqueous solution, adds significant value to the functional versatility of these macrocycles. Altogether, these findings represent a significant advancement in the design of stable and adaptable receptor systems for complex environments
publishDate 2025
dc.date.none.fl_str_mv 2025
2025-04-17
2025
2025-04-17
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/10347/44403
url https://hdl.handle.net/10347/44403
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
© 2025 American Chemical Society. This publication is licensed under CC-BY 4.0
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
© 2025 American Chemical Society. This publication is licensed under CC-BY 4.0
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname:Universidad de Santiago de Compostela (USC)
instname_str Universidad de Santiago de Compostela (USC)
reponame_str Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
collection Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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