CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides.
chemical reactivity theory
chemoinformatics
computational peptidology
conceptual DFT
pKa
virotoxins
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
25 Jul 2019
25 Jul 2019
Historique:
received:
08
07
2019
revised:
24
07
2019
accepted:
24
07
2019
entrez:
28
7
2019
pubmed:
28
7
2019
medline:
3
1
2020
Statut:
epublish
Résumé
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.
Identifiants
pubmed: 31349587
pii: molecules24152707
doi: 10.3390/molecules24152707
pmc: PMC6696216
pii:
doi:
Substances chimiques
Fungal Proteins
0
Peptides, Cyclic
0
virotoxins
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Consejo Nacional de Ciencia y Tecnología
ID : 219566/2014
Organisme : Ministerio de Economía, Industria y Competitividad, Gobierno de España
ID : CTQ2014-55835-R
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