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CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides

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dc.contributor.authorFlores-Holguin, Norma
dc.contributor.authorFrau, Juan
dc.contributor.authorGlossman-Mitnik, Daniel
dc.date.accessioned2024-09-10T13:09:40Z
dc.date.available2024-09-10T13:09:40Z
dc.date.issued2019-08
dc.description.abstractVirotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms. Here we perform computational studies on the structural and electronic conformations of these peptides using the MN12SX/Def2TZVP/H2O chemistry model to investigate their chemical reactivity. CDFT-based descriptors (for Conceptual Density Functional Theory) (e.g., Parr functions and Nucleophilicity) are also considered. At the same time, other properties (e.g., pKas) will be determined and used to study virotoxins solubility and to inform decisions about repurposing these agents in medicinal chemistry.en
dc.description.sponsorshipThis research was funded by CIMAV, SC, and Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico) through Grant 219566-2014 for Basic Science Research and by Ministerio de Economia y Competitividad (MINECO) and the European Fund for Regional Development (FEDER) (CTQ2014-55835-R).es_ES
dc.format.number15es_ES
dc.format.page2707es_ES
dc.format.volume24es_ES
dc.identifier.citationFlores-Holguin N, Frau J, Glossman-Mitnik D. CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides. Molecules. 2019 Aug;24(15):2707.en
dc.identifier.doi10.3390/molecules24152707
dc.identifier.e-issn1420-3049es_ES
dc.identifier.journalMoleculeses_ES
dc.identifier.otherhttp://hdl.handle.net/20.500.13003/15598
dc.identifier.pubmedID31349587es_ES
dc.identifier.puiL628936324
dc.identifier.scopus2-s2.0-85070071712
dc.identifier.urihttps://hdl.handle.net/20.500.12105/22749
dc.identifier.wos482441100030
dc.language.isoengen
dc.publisherMultidisciplinary Digital Publishing Institute (MDPI)
dc.relation.publisherversionhttps://dx.doi.org/10.3390/molecules24152707en
dc.rights.accessRightsopen accessen
dc.rights.licenseAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectVirotoxins
dc.subjectChemical reactivity theory
dc.subjectConceptual DFT
dc.subjectpKa
dc.subjectChemoinformatics
dc.subjectComputational peptidology
dc.subject.decsModelos Químicos*
dc.subject.decsQuimioinformática*
dc.subject.decsModelos Moleculares*
dc.subject.decsTeoría Funcional de la Densidad*
dc.subject.decsProteínas Fúngicas*
dc.subject.decsPéptidos Cíclicos*
dc.subject.decsEstructura Molecular*
dc.subject.meshCheminformatics*
dc.subject.meshPeptides, Cyclic*
dc.subject.meshDensity Functional Theory*
dc.subject.meshMolecular Structure*
dc.subject.meshModels, Molecular*
dc.subject.meshModels, Chemical*
dc.subject.meshFungal Proteins*
dc.titleCDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptidesen
dc.typeresearch articleen
dspace.entity.typePublication
relation.isPublisherOfPublication30293a55-0e53-431f-ae8c-14ab01127be9
relation.isPublisherOfPublication.latestForDiscovery30293a55-0e53-431f-ae8c-14ab01127be9

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