Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes

Disaccharide complexes have been shown experimentally to be useful for drug delivery or as an antifouling surface biofilm, and are promising drug-encapsulation and delivery candidates. Although such complexes are intended for medical applications, to date no studies at the molecular level have been...

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Autores: Krzemińska, Agnieszka|||0000-0003-3250-4193, Sánchez-Aparicio, José-Emilio|||0000-0002-3397-8393, Maréchal, Jean-Didier|||0000-0002-8344-9043, Paneth, Agata|||0000-0002-8198-7702, Paneth, Piotr|||0000-0002-3091-8387
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:272312
Acceso en línea:https://ddd.uab.cat/record/272312
https://dx.doi.org/urn:doi:10.3390/ijms23147705
Access Level:acceso abierto
Palabra clave:Disaccharides
Complexation
Docking
DFT
GaudiMM
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spelling Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 EnzymesKrzemińska, Agnieszka|||0000-0003-3250-4193Sánchez-Aparicio, José-Emilio|||0000-0002-3397-8393Maréchal, Jean-Didier|||0000-0002-8344-9043Paneth, Agata|||0000-0002-8198-7702Paneth, Piotr|||0000-0002-3091-8387DisaccharidesComplexationDockingDFTGaudiMMDisaccharide complexes have been shown experimentally to be useful for drug delivery or as an antifouling surface biofilm, and are promising drug-encapsulation and delivery candidates. Although such complexes are intended for medical applications, to date no studies at the molecular level have been devoted to the influence of complexation on the enzymatic decomposition of polysaccharides. A theoretical approach to this problem has been hampered by the lack of a suitable computational tool for binding such non-covalent complexes to enzymes. Herein, we combine quantum-mechanical calculations of disaccharides complexes with a nonstandard docking GaudiMM engine that can perform such a task. Our results on four different complexes show that they are mostly stabilized by electrostatic interactions and hydrogen bonds. This strong non-covalent stabilization demonstrates the studied complexes are some excellent candidates for self-assembly smart materials, useful for drug encapsulation and delivery. Their advantage lies also in their biocompatible and biodegradable character. 22022-01-0120222022-01-01Articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/272312https://dx.doi.org/urn:doi:10.3390/ijms23147705reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengAgencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID-2020-116861GB-I00open accesshttp://purl.org/coar/access_right/c_abf2Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:2723122026-06-06T12:50:31Z
dc.title.none.fl_str_mv Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
title Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
spellingShingle Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
Krzemińska, Agnieszka|||0000-0003-3250-4193
Disaccharides
Complexation
Docking
DFT
GaudiMM
title_short Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
title_full Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
title_fullStr Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
title_full_unstemmed Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
title_sort Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
dc.creator.none.fl_str_mv Krzemińska, Agnieszka|||0000-0003-3250-4193
Sánchez-Aparicio, José-Emilio|||0000-0002-3397-8393
Maréchal, Jean-Didier|||0000-0002-8344-9043
Paneth, Agata|||0000-0002-8198-7702
Paneth, Piotr|||0000-0002-3091-8387
author Krzemińska, Agnieszka|||0000-0003-3250-4193
author_facet Krzemińska, Agnieszka|||0000-0003-3250-4193
Sánchez-Aparicio, José-Emilio|||0000-0002-3397-8393
Maréchal, Jean-Didier|||0000-0002-8344-9043
Paneth, Agata|||0000-0002-8198-7702
Paneth, Piotr|||0000-0002-3091-8387
author_role author
author2 Sánchez-Aparicio, José-Emilio|||0000-0002-3397-8393
Maréchal, Jean-Didier|||0000-0002-8344-9043
Paneth, Agata|||0000-0002-8198-7702
Paneth, Piotr|||0000-0002-3091-8387
author2_role author
author
author
author
dc.subject.none.fl_str_mv Disaccharides
Complexation
Docking
DFT
GaudiMM
topic Disaccharides
Complexation
Docking
DFT
GaudiMM
description Disaccharide complexes have been shown experimentally to be useful for drug delivery or as an antifouling surface biofilm, and are promising drug-encapsulation and delivery candidates. Although such complexes are intended for medical applications, to date no studies at the molecular level have been devoted to the influence of complexation on the enzymatic decomposition of polysaccharides. A theoretical approach to this problem has been hampered by the lack of a suitable computational tool for binding such non-covalent complexes to enzymes. Herein, we combine quantum-mechanical calculations of disaccharides complexes with a nonstandard docking GaudiMM engine that can perform such a task. Our results on four different complexes show that they are mostly stabilized by electrostatic interactions and hydrogen bonds. This strong non-covalent stabilization demonstrates the studied complexes are some excellent candidates for self-assembly smart materials, useful for drug encapsulation and delivery. Their advantage lies also in their biocompatible and biodegradable character.
publishDate 2022
dc.date.none.fl_str_mv 2
2022-01-01
2022
2022-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
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dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/272312
https://dx.doi.org/urn:doi:10.3390/ijms23147705
url https://ddd.uab.cat/record/272312
https://dx.doi.org/urn:doi:10.3390/ijms23147705
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID-2020-116861GB-I00
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://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
https://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
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