Identifier to cite or link to this item: http://hdl.handle.net/20.500.13003/15598
CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
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eISSN: 1420-3049
WOS ID: 000482441100030
Scopus EID: 2-s2.0-85070071712
PMID: 31349587
Embase PUI: L628936324
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2019-08Document type
research articleCitation
Flores-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.Abstract
Virotoxins 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.
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https://dx.doi.org/10.3390/molecules24152707Keywords
virotoxinschemical reactivity theory
conceptual DFT
pKa
chemoinformatics
computational peptidology
MeSH
CheminformaticsPeptides, Cyclic
Density Functional Theory
Molecular Structure
Models, Molecular
Models, Chemical
Fungal Proteins
DeCS
Modelos QuímicosQuimioinformática
Modelos Moleculares
Teoría Funcional de la Densidad
Proteínas Fúngicas
Péptidos Cíclicos
Estructura Molecular