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

Flores-Holguin, Norma; Frau, Juan; Glossman-Mitnik, Daniel

doi:10.3390/molecules24152707

Identifier to cite or link to this item: http://hdl.handle.net/20.500.13003/15598

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URI: http://hdl.handle.net/20.500.13003/15598

DOI: 10.3390/molecules24152707

eISSN: 1420-3049

WOS ID: 000482441100030

Scopus EID: 2-s2.0-85070071712

PMID: 31349587

Embase PUI: L628936324

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Publication date

2019-08

Document type

research article

Citation

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.