2026-05-17T05:56:02Zhttps://repisalud.isciii.es/rest/oai/request

oai:repisalud.isciii.es:20.500.12105/227492024-11-29T00:38:20Zcom_20.500.12105_15322com_20.500.12105_2051col_20.500.12105_16967

00925njm 22002777a 4500 dc Flores-Holguin, Norma author Frau, Juan author Glossman-Mitnik, Daniel author 2019-08 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. 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 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