2026-05-17T05:56:02Zhttps://repisalud.isciii.es/rest/oai/requestoai:repisalud.isciii.es:20.500.12105/227492024-11-29T00:38:20Zcom_20.500.12105_15322com_20.500.12105_2051col_20.500.12105_16967
Repisalud
author
Flores-Holguin, Norma
author
Frau, Juan
author
Glossman-Mitnik, Daniel
2024-09-10T13:09:40Z
2024-09-10T13:09:40Z
2019-08
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.
10.3390/molecules24152707
1420-3049
Molecules
http://hdl.handle.net/20.500.13003/15598
31349587
L628936324
2-s2.0-85070071712
https://hdl.handle.net/20.500.12105/22749
482441100030
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.
eng
Virotoxins
Chemical reactivity theory
Conceptual DFT
pKa
Chemoinformatics
Computational peptidology
CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides
research article