Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery

In light of the growing bacterial resistance to antibiotics and in the absence of the development of new antimicrobial agents, numerous antimicrobial delivery systems over the past decades have been developed with the aim to provide new alternatives to the antimicrobial treatment of infections. Howe...

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Autores: Pereira, Alfredo, Valdés-Muñoz, Elizabeth, Marican, Adolfo|||0000-0002-1177-7785, Cabrera-Barjas, Gustavo|||0000-0002-1850-0244, Vijayakumar, Sekar|||0000-0001-8211-069X, Valdés, Oscar|||0000-0003-1477-2549, Rafael, Diana|||0000-0003-3180-3028, Andrade, Fernanda|||0000-0002-4947-2346, Abaca, Paulina, Bustos, Daniel|||0000-0002-2136-2305, Durán-Lara, Esteban F.|||0000-0002-8796-6830
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:272447
Acceso en línea:https://ddd.uab.cat/record/272447
https://dx.doi.org/urn:doi:10.3390/pharmaceutics15020474
Access Level:acceso abierto
Palabra clave:Cationic antimicrobial peptides
Hydrogels
Molecular docking
Molecular dynamics simulations
Virtual-screening
Antibiotic resistance
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spelling Rational Design of Hydrogels for Cationic Antimicrobial Peptide DeliveryA Molecular Modeling ApproachPereira, AlfredoValdés-Muñoz, ElizabethMarican, Adolfo|||0000-0002-1177-7785Cabrera-Barjas, Gustavo|||0000-0002-1850-0244Vijayakumar, Sekar|||0000-0001-8211-069XValdés, Oscar|||0000-0003-1477-2549Rafael, Diana|||0000-0003-3180-3028Andrade, Fernanda|||0000-0002-4947-2346Abaca, PaulinaBustos, Daniel|||0000-0002-2136-2305Durán-Lara, Esteban F.|||0000-0002-8796-6830Cationic antimicrobial peptidesHydrogelsMolecular dockingMolecular dynamics simulationsVirtual-screeningAntibiotic resistanceIn light of the growing bacterial resistance to antibiotics and in the absence of the development of new antimicrobial agents, numerous antimicrobial delivery systems over the past decades have been developed with the aim to provide new alternatives to the antimicrobial treatment of infections. However, there are few studies that focus on the development of a rational design that is accurate based on a set of theoretical-computational methods that permit the prediction and the understanding of hydrogels regarding their interaction with cationic antimicrobial peptides (cAMPs) as potential sustained and localized delivery nanoplatforms of cAMP. To this aim, we employed docking and Molecular Dynamics simulations (MDs) that allowed us to propose a rational selection of hydrogel candidates based on the propensity to form intermolecular interactions with two types of cAMPs (MP-L and NCP-3a). For the design of the hydrogels, specific building blocks were considered, named monomers (MN), co-monomers (CM), and cross-linkers (CL). These building blocks were ranked by considering the interaction with two peptides (MP-L and NCP-3a) as receptors. The better proposed hydrogel candidates were composed of MN3-CM7-CL1 and MN4-CM5-CL1 termed HG1 and HG2, respectively. The results obtained by MDs show that the biggest differences between the hydrogels are in the CM, where HG2 has two carboxylic acids that allow the forming of greater amounts of hydrogen bonds (HBs) and salt bridges (SBs) with both cAMPs. Therefore, using theoretical-computational methods allowed for the obtaining of the best virtual hydrogel candidates according to affinity with the specific cAMP. In conclusion, this study showed that HG2 is the better candidate for future in vitro or in vivo experiments due to its possible capacity as a depot system and its potential sustained and localized delivery system of cAMPUniversitat Autònoma de Barcelona 22023-01-0120232023-01-01Articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/272447https://dx.doi.org/urn:doi:10.3390/pharmaceutics15020474reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengopen 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:2724472026-06-06T12:50:31Z
dc.title.none.fl_str_mv Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
A Molecular Modeling Approach
title Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
spellingShingle Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
Pereira, Alfredo
Cationic antimicrobial peptides
Hydrogels
Molecular docking
Molecular dynamics simulations
Virtual-screening
Antibiotic resistance
title_short Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
title_full Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
title_fullStr Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
title_full_unstemmed Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
title_sort Rational Design of Hydrogels for Cationic Antimicrobial Peptide Delivery
dc.creator.none.fl_str_mv Pereira, Alfredo
Valdés-Muñoz, Elizabeth
Marican, Adolfo|||0000-0002-1177-7785
Cabrera-Barjas, Gustavo|||0000-0002-1850-0244
Vijayakumar, Sekar|||0000-0001-8211-069X
Valdés, Oscar|||0000-0003-1477-2549
Rafael, Diana|||0000-0003-3180-3028
Andrade, Fernanda|||0000-0002-4947-2346
Abaca, Paulina
Bustos, Daniel|||0000-0002-2136-2305
Durán-Lara, Esteban F.|||0000-0002-8796-6830
author Pereira, Alfredo
author_facet Pereira, Alfredo
Valdés-Muñoz, Elizabeth
Marican, Adolfo|||0000-0002-1177-7785
Cabrera-Barjas, Gustavo|||0000-0002-1850-0244
Vijayakumar, Sekar|||0000-0001-8211-069X
Valdés, Oscar|||0000-0003-1477-2549
Rafael, Diana|||0000-0003-3180-3028
Andrade, Fernanda|||0000-0002-4947-2346
Abaca, Paulina
Bustos, Daniel|||0000-0002-2136-2305
Durán-Lara, Esteban F.|||0000-0002-8796-6830
author_role author
author2 Valdés-Muñoz, Elizabeth
Marican, Adolfo|||0000-0002-1177-7785
Cabrera-Barjas, Gustavo|||0000-0002-1850-0244
Vijayakumar, Sekar|||0000-0001-8211-069X
Valdés, Oscar|||0000-0003-1477-2549
Rafael, Diana|||0000-0003-3180-3028
Andrade, Fernanda|||0000-0002-4947-2346
Abaca, Paulina
Bustos, Daniel|||0000-0002-2136-2305
Durán-Lara, Esteban F.|||0000-0002-8796-6830
author2_role author
author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universitat Autònoma de Barcelona
dc.subject.none.fl_str_mv Cationic antimicrobial peptides
Hydrogels
Molecular docking
Molecular dynamics simulations
Virtual-screening
Antibiotic resistance
topic Cationic antimicrobial peptides
Hydrogels
Molecular docking
Molecular dynamics simulations
Virtual-screening
Antibiotic resistance
description In light of the growing bacterial resistance to antibiotics and in the absence of the development of new antimicrobial agents, numerous antimicrobial delivery systems over the past decades have been developed with the aim to provide new alternatives to the antimicrobial treatment of infections. However, there are few studies that focus on the development of a rational design that is accurate based on a set of theoretical-computational methods that permit the prediction and the understanding of hydrogels regarding their interaction with cationic antimicrobial peptides (cAMPs) as potential sustained and localized delivery nanoplatforms of cAMP. To this aim, we employed docking and Molecular Dynamics simulations (MDs) that allowed us to propose a rational selection of hydrogel candidates based on the propensity to form intermolecular interactions with two types of cAMPs (MP-L and NCP-3a). For the design of the hydrogels, specific building blocks were considered, named monomers (MN), co-monomers (CM), and cross-linkers (CL). These building blocks were ranked by considering the interaction with two peptides (MP-L and NCP-3a) as receptors. The better proposed hydrogel candidates were composed of MN3-CM7-CL1 and MN4-CM5-CL1 termed HG1 and HG2, respectively. The results obtained by MDs show that the biggest differences between the hydrogels are in the CM, where HG2 has two carboxylic acids that allow the forming of greater amounts of hydrogen bonds (HBs) and salt bridges (SBs) with both cAMPs. Therefore, using theoretical-computational methods allowed for the obtaining of the best virtual hydrogel candidates according to affinity with the specific cAMP. In conclusion, this study showed that HG2 is the better candidate for future in vitro or in vivo experiments due to its possible capacity as a depot system and its potential sustained and localized delivery system of cAMP
publishDate 2023
dc.date.none.fl_str_mv 2
2023-01-01
2023
2023-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/272447
https://dx.doi.org/urn:doi:10.3390/pharmaceutics15020474
url https://ddd.uab.cat/record/272447
https://dx.doi.org/urn:doi:10.3390/pharmaceutics15020474
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
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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