Flores-Holguin, NormaFrau, JuanGlossman-Mitnik, Daniel2024-09-102024-09-102019-08Flores-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.http://hdl.handle.net/20.500.13003/15598https://hdl.handle.net/20.500.12105/22749Virotoxins 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.enghttp://creativecommons.org/licenses/by/4.0/VirotoxinsChemical reactivity theoryConceptual DFTpKaChemoinformaticsComputational peptidologyCheminformaticsPeptides, CyclicDensity Functional TheoryMolecular StructureModels, MolecularModels, ChemicalFungal Proteinsresearch articleAttribution 4.0 International313495872415270710.3390/molecules241527071420-3049Moleculesopen accessModelos QuímicosQuimioinformáticaModelos MolecularesTeoría Funcional de la DensidadProteínas FúngicasPéptidos CíclicosEstructura Molecular2-s2.0-85070071712482441100030L628936324