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

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...

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Main Authors:	Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Format:	Article
Language:	English
Published:	MDPI AG 2019-07-01
Series:	Molecules
Subjects:	virotoxins chemical reactivity theory conceptual DFT pKa chemoinformatics computational peptidology
Online Access:	https://www.mdpi.com/1420-3049/24/15/2707

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spelling	doaj-1e13ad6872fc45f993be1a4078d5ca672020-11-24T21:34:31ZengMDPI AGMolecules1420-30492019-07-012415270710.3390/molecules24152707molecules24152707CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal PeptidesNorma Flores-Holguín0Juan Frau1Daniel Glossman-Mitnik2Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31136, MexicoDepartament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, SpainLaboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31136, MexicoVirotoxins 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.https://www.mdpi.com/1420-3049/24/15/2707virotoxinschemical reactivity theoryconceptual DFTpKachemoinformaticscomputational peptidology
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik
spellingShingle	Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides Molecules virotoxins chemical reactivity theory conceptual DFT pKa chemoinformatics computational peptidology
author_facet	Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik
author_sort	Norma Flores-Holguín
title	CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
title_short	CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
title_full	CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
title_fullStr	CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
title_full_unstemmed	CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
title_sort	cdft-based reactivity descriptors as a useful medt chemoinformatics tool for the study of the virotoxin family of fungal peptides
publisher	MDPI AG
series	Molecules
issn	1420-3049
publishDate	2019-07-01
description	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.
topic	virotoxins chemical reactivity theory conceptual DFT pKa chemoinformatics computational peptidology
url	https://www.mdpi.com/1420-3049/24/15/2707
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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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