Dammarane triterpenes targeting α-synuclein: biological activity and evaluation of binding sites by molecular docking

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dc.contributor.authorCornejo, Alberto
dc.contributor.authorCaballero, Julio
dc.contributor.authorSimirgiotis, Mario
dc.contributor.authorTorres, Vanessa
dc.contributor.authorSánchez, Luisa
dc.contributor.authorDíaz, Nicolás
dc.contributor.authorGuimaraes, Marcela
dc.contributor.authorHernández, Marcos
dc.contributor.authorAreche, Carlos
dc.contributor.authorAlfaro, Sergio
dc.contributor.authorCaballero, Leonardo
dc.contributor.authorMelo, Francisco
dc.date.accessioned2022-06-13T13:17:03Z
dc.date.available2022-06-13T13:17:03Z
dc.date.issued2021
dc.descriptionIndexación Scopuses
dc.description.abstractParkinson's disease (PD) is a neurodegenerative disorder that affects adult people whose treatment is palliative. Thus, we decided to test three dammarane triterpenes 1, 1a, 1b, and we determined that 1 and 1a inhibit β-aggregation through thioflavine T rather than 1b. Since compound 1 was most active, we determined the interaction between α-synuclein and 1 at 50 µM (Kd) through microscale thermophoresis. Also, we observed differences in height and diameter of aggregates, and α-synuclein remains unfolded in the presence of 1. Also, aggregates treated with 1 do not provoke neurites' retraction in N2a cells previously induced by retinoic acid. Finally, we studied the potential sites of interaction between 1 with α-synuclein fibrils using molecular modelling. Docking experiments suggest that 1 preferably interact with the site 2 of α-synuclein through hydrogen bonds with residues Y39 and T44.es
dc.identifier.citationJournal of Enzyme Inhibition and Medicinal Chemistry Volume 36 Issue 1 Pages 154 - 1622021en
dc.identifier.doi10.1080/14756366.2020.1851216
dc.identifier.issn1475-6366
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22778
dc.language.isoenes
dc.publisherTaylor and Francis Ltd.es
dc.rights.licenseAttribution 4.0 International (CC BY 4.0)en
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subjectdrug targetes
dc.subjectnatural compounds modifierses
dc.subjectoligomerses
dc.subjectParkinson’s diseasees
dc.titleDammarane triterpenes targeting α-synuclein: biological activity and evaluation of binding sites by molecular dockinges
dc.typeArtículoes
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