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Molecular mechanics of caffeic acid in food profilin allergens

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dc.contributor.author Barazorda-Ccahuana H.L. es_PE
dc.contributor.author Valencia D.E. es_PE
dc.contributor.author Gómez B. es_PE
dc.date.accessioned 2024-05-30T23:13:38Z
dc.date.available 2024-05-30T23:13:38Z
dc.date.issued 2019
dc.description.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.
dc.description.sponsorship Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - Concytec
dc.identifier.doi https://doi.org/10.1007/s00214-018-2404-z
dc.identifier.scopus 2-s2.0-85059762021
dc.identifier.uri https://hdl.handle.net/20.500.12390/2754
dc.language.iso eng
dc.publisher Springer New York LLC
dc.relation.ispartof Theoretical Chemistry Accounts
dc.rights info:eu-repo/semantics/openAccess
dc.subject Profilin
dc.subject Allergy es_PE
dc.subject Caffeic acid es_PE
dc.subject Molecular mechanics es_PE
dc.subject.ocde http://purl.org/pe-repo/ocde/ford#1.03.01
dc.title Molecular mechanics of caffeic acid in food profilin allergens
dc.type info:eu-repo/semantics/article
dspace.entity.type Publication
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