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oai:repisalud.isciii.es:20.500.12105/228092024-09-10T13:10:33Zcom_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 2019-01 The chemical structures and molecular reactivities of the Amatoxin group of fungi-derived peptides have been determined by means of the consideration of a model chemistry that has been previously validated as well-behaved for our purposes. The reactivity descriptors were calculated on the basis of a methodological framework built around the concepts that are the outcome of the so called Conceptual Density Functional Theory (CDFT). This procedure in connection with the different Fukui functions allowed to identify the chemically active regions within the molecules. By considering a simple protocol designed by our research group for the estimation of the pKa of peptides through the information coming from the chemical hardness, these property has been established for the different molecular systems explored in this research. The information reported through this work could be of interest for medicinal chemistry researchers in using this knowledge for the design of new medicines based on the studied peptides or as a help for the understanding of the toxicity mechanisms exerted by them. Flores-Holguin N, Frau J, Glossman-Mitnik D. Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides. Open Chem. 2019 Jan;17(1):1133-9. 10.1515/chem-2019-0129 2391-5420 Open Chemistry http://hdl.handle.net/20.500.13003/8919 2-s2.0-85077125774 https://hdl.handle.net/20.500.12105/22809 515155700001 Amatoxins Computational Chemistry CDFT Descriptors Chemoinformatics pKa Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides