Molecular mechanics of caffeic acid in food profilin allergens

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Vegetable profilins are considered potent allergens for their cross-reactivity as a result of the high sequence identity. Nowadays an attractive attention is focused to find new ligands to inhibit the active site of allergenic profilins. Some studies have shown that caffeic acid may have a certain i...

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Detalles Bibliográficos
Autores: Barazorda-Ccahuana H.L., Valencia D.E., Gómez B.
Formato: artículo
Fecha de Publicación:2019
Institución:Consejo Nacional de Ciencia Tecnología e Innovación
Repositorio:CONCYTEC-Institucional
Lenguaje:inglés
OAI Identifier:oai:repositorio.concytec.gob.pe:20.500.12390/2754
Enlace del recurso:https://hdl.handle.net/20.500.12390/2754
https://doi.org/10.1007/s00214-018-2404-z
Nivel de acceso:acceso abierto
Materia:Profilin
Allergy
Caffeic acid
Molecular mechanics
http://purl.org/pe-repo/ocde/ford#1.03.01
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network_acronym_str CONC
network_name_str CONCYTEC-Institucional
repository_id_str 4689
dc.title.none.fl_str_mv Molecular mechanics of caffeic acid in food profilin allergens
title Molecular mechanics of caffeic acid in food profilin allergens
spellingShingle Molecular mechanics of caffeic acid in food profilin allergens
Barazorda-Ccahuana H.L.
Profilin
Allergy
Caffeic acid
Molecular mechanics
http://purl.org/pe-repo/ocde/ford#1.03.01
title_short Molecular mechanics of caffeic acid in food profilin allergens
title_full Molecular mechanics of caffeic acid in food profilin allergens
title_fullStr Molecular mechanics of caffeic acid in food profilin allergens
title_full_unstemmed Molecular mechanics of caffeic acid in food profilin allergens
title_sort Molecular mechanics of caffeic acid in food profilin allergens
author Barazorda-Ccahuana H.L.
author_facet Barazorda-Ccahuana H.L.
Valencia D.E.
Gómez B.
author_role author
author2 Valencia D.E.
Gómez B.
author2_role author
author
dc.contributor.author.fl_str_mv Barazorda-Ccahuana H.L.
Valencia D.E.
Gómez B.
dc.subject.none.fl_str_mv Profilin
topic Profilin
Allergy
Caffeic acid
Molecular mechanics
http://purl.org/pe-repo/ocde/ford#1.03.01
dc.subject.es_PE.fl_str_mv Allergy
Caffeic acid
Molecular mechanics
dc.subject.ocde.none.fl_str_mv http://purl.org/pe-repo/ocde/ford#1.03.01
description Vegetable profilins are considered potent allergens for their cross-reactivity as a result of the high sequence identity. Nowadays an attractive attention is focused to find new ligands to inhibit the active site of allergenic profilins. Some studies have shown that caffeic acid may have a certain inhibitory effect on some allergens. For this reason, we studied caffeic acid as an important ligand and its interaction between seven vegetable profilins. We applied molecular dynamic simulations methods and binding free energy analysis by MM–PBSA. We found that caffeic acid had a favorable behavior, and their coupling was mediated by hydrophobic interactions. Furthermore, the analysis of epitopes showed an important contribution of the secondary structure after docking simulations. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.
publishDate 2019
dc.date.accessioned.none.fl_str_mv 2024-05-30T23:13:38Z
dc.date.available.none.fl_str_mv 2024-05-30T23:13:38Z
dc.date.issued.fl_str_mv 2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12390/2754
dc.identifier.doi.none.fl_str_mv https://doi.org/10.1007/s00214-018-2404-z
dc.identifier.scopus.none.fl_str_mv 2-s2.0-85059762021
url https://hdl.handle.net/20.500.12390/2754
https://doi.org/10.1007/s00214-018-2404-z
identifier_str_mv 2-s2.0-85059762021
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.ispartof.none.fl_str_mv Theoretical Chemistry Accounts
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Springer New York LLC
publisher.none.fl_str_mv Springer New York LLC
dc.source.none.fl_str_mv reponame:CONCYTEC-Institucional
instname:Consejo Nacional de Ciencia Tecnología e Innovación
instacron:CONCYTEC
instname_str Consejo Nacional de Ciencia Tecnología e Innovación
instacron_str CONCYTEC
institution CONCYTEC
reponame_str CONCYTEC-Institucional
collection CONCYTEC-Institucional
repository.name.fl_str_mv Repositorio Institucional CONCYTEC
repository.mail.fl_str_mv repositorio@concytec.gob.pe
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spelling Publicationrp02347600rp02349600rp02274600Barazorda-Ccahuana H.L.Valencia D.E.Gómez B.2024-05-30T23:13:38Z2024-05-30T23:13:38Z2019https://hdl.handle.net/20.500.12390/2754https://doi.org/10.1007/s00214-018-2404-z2-s2.0-85059762021Vegetable profilins are considered potent allergens for their cross-reactivity as a result of the high sequence identity. Nowadays an attractive attention is focused to find new ligands to inhibit the active site of allergenic profilins. Some studies have shown that caffeic acid may have a certain inhibitory effect on some allergens. For this reason, we studied caffeic acid as an important ligand and its interaction between seven vegetable profilins. We applied molecular dynamic simulations methods and binding free energy analysis by MM–PBSA. We found that caffeic acid had a favorable behavior, and their coupling was mediated by hydrophobic interactions. Furthermore, the analysis of epitopes showed an important contribution of the secondary structure after docking simulations. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - ConcytecengSpringer New York LLCTheoretical Chemistry Accountsinfo:eu-repo/semantics/openAccessProfilinAllergy-1Caffeic acid-1Molecular mechanics-1http://purl.org/pe-repo/ocde/ford#1.03.01-1Molecular mechanics of caffeic acid in food profilin allergensinfo:eu-repo/semantics/articlereponame:CONCYTEC-Institucionalinstname:Consejo Nacional de Ciencia Tecnología e Innovacióninstacron:CONCYTEC20.500.12390/2754oai:repositorio.concytec.gob.pe:20.500.12390/27542024-05-30 16:11:05.586http://purl.org/coar/access_right/c_14cbinfo:eu-repo/semantics/closedAccessmetadata only accesshttps://repositorio.concytec.gob.peRepositorio Institucional CONCYTECrepositorio@concytec.gob.pe#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#<Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="1a9b04c3-47ff-4969-88e3-e9f8dd1df87f"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>eng</Language> <Title>Molecular mechanics of caffeic acid in food profilin allergens</Title> <PublishedIn> <Publication> <Title>Theoretical Chemistry Accounts</Title> </Publication> </PublishedIn> <PublicationDate>2019</PublicationDate> <DOI>https://doi.org/10.1007/s00214-018-2404-z</DOI> <SCP-Number>2-s2.0-85059762021</SCP-Number> <Authors> <Author> <DisplayName>Barazorda-Ccahuana H.L.</DisplayName> <Person id="rp02347" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Valencia D.E.</DisplayName> <Person id="rp02349" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Gómez B.</DisplayName> <Person id="rp02274" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Springer New York LLC</DisplayName> <OrgUnit /> </Publisher> </Publishers> <Keyword>Profilin</Keyword> <Keyword>Allergy</Keyword> <Keyword>Caffeic acid</Keyword> <Keyword>Molecular mechanics</Keyword> <Abstract>Vegetable profilins are considered potent allergens for their cross-reactivity as a result of the high sequence identity. Nowadays an attractive attention is focused to find new ligands to inhibit the active site of allergenic profilins. Some studies have shown that caffeic acid may have a certain inhibitory effect on some allergens. For this reason, we studied caffeic acid as an important ligand and its interaction between seven vegetable profilins. We applied molecular dynamic simulations methods and binding free energy analysis by MM–PBSA. We found that caffeic acid had a favorable behavior, and their coupling was mediated by hydrophobic interactions. Furthermore, the analysis of epitopes showed an important contribution of the secondary structure after docking simulations. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication> -1
score 13.448654
Molecular mechanics of caffeic acid in food profilin allergens
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