In Silico Prediction of the Toxic Potential of Neuroprotective Bifunctional Molecules Based on Chiral N-Propargyl-1,2-amino Alcohol Derivatives

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dc.contributor.authorRamos Alonso, Eva
dc.contributor.authorLajarín Cuesta, Rocío
dc.contributor.authorArribas, Raquel L.
dc.contributor.authorGarcía Frutos, Eva M.
dc.contributor.authorGonzález Lafuente, Laura
dc.contributor.authorEgea, Javier
dc.contributor.authorRíos, Cristóbal de los
dc.contributor.authorRomero Martínez, Manuel Alejandro
dc.date.accessioned2023-06-17T09:18:56Z
dc.date.available2023-06-17T09:18:56Z
dc.date.issued2021-02-26
dc.descriptionCRUE-CSIC (Acuerdos Transformativos 2021)
dc.description.abstractN-Propargylamines are useful synthetic scaffolds for the synthesis of bioactive molecules, and in addition, they possess important pharmacological activities. We obtained several neuroprotective molecules, chiral 1,2-amino alcohols and 1,2-diamines, able to reduce by almost 70% the rotenone and oligomycin A-induced damage in SH-SY5Y cells. Furthermore, some molecules assessed also counteracted the toxicity evoked by the Ser/Thr phosphatase inhibitor okadaic acid. Before extrapolating these data to preclinical studies, we analyze the molecules through an in silico prediction system to detect carcinogenicity risk or other toxic effects. In light of these promising results, these molecules may be considered as a lead family of neuroprotective and relatively safe compounds.
dc.description.departmentSección Deptal. de Farmacología y Toxicología (Veterinaria)
dc.description.facultyFac. de Veterinaria
dc.description.refereedTRUE
dc.description.sponsorshipInstituto de Salud Carlos III (ISCIII)/FEDER
dc.description.statuspub
dc.eprint.idhttps://eprints.ucm.es/id/eprint/69284
dc.identifier.doi10.1021/acs.chemrestox.0c00519
dc.identifier.issn0893-228X
dc.identifier.officialurlhttps://doi.org/10.1021/acs.chemrestox.0c00519
dc.identifier.urihttps://hdl.handle.net/20.500.14352/8585
dc.issue.number5
dc.journal.titleChemical Research in Toxicology
dc.language.isoeng
dc.page.final1249
dc.page.initial1245
dc.publisherACS Publications
dc.relation.projectIDMiguel Servet programs (CP10/00531 and CPII19/00005), Proyectos de Investigacion en Salud (PI19/01724 and PI19/00082), and Red CIEN (PI016/09)
dc.rightsAtribución 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/es/
dc.subject.keywordAnatomy
dc.subject.keywordToxicology
dc.subject.keywordPeptides and proteins
dc.subject.keywordNervous system diseases
dc.subject.keywordMolecules
dc.subject.keywordCells
dc.subject.ucmFarmacología (Farmacia)
dc.subject.ucmToxicología (Farmacia)
dc.subject.unesco3209 Farmacología
dc.subject.unesco6113.05 Tratamiento de la Drogadicción
dc.titleIn Silico Prediction of the Toxic Potential of Neuroprotective Bifunctional Molecules Based on Chiral N-Propargyl-1,2-amino Alcohol Derivatives
dc.typejournal article
dc.volume.number34
dspace.entity.typePublication
relation.isAuthorOfPublication5f16335c-a2b9-4244-b00f-215f16e7150c
relation.isAuthorOfPublicationc658be58-bda9-4100-ad65-bac31e1256af
relation.isAuthorOfPublication.latestForDiscovery5f16335c-a2b9-4244-b00f-215f16e7150c
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