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...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2019 |
| País: | España |
| Institución: | Instituto de Salud Carlos III (ISCIII) |
| Repositorio: | Repisalud |
| Idioma: | inglés |
| OAI Identifier: | oai:repisalud.isciii.es:20.500.12105/22749 |
| Acceso en línea: | https://hdl.handle.net/20.500.12105/22749 |
| Access Level: | acceso abierto |
| Palabra clave: | Virotoxins Chemical reactivity theory Conceptual DFT pKa Chemoinformatics Computational peptidology Modelos Químicos Quimioinformática Modelos Moleculares Teoría Funcional de la Densidad Proteínas Fúngicas Péptidos Cíclicos Estructura Molecular Cheminformatics Peptides, Cyclic Density Functional Theory Molecular Structure Models, Molecular Models, Chemical Fungal Proteins |
| Sumario: | 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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