Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative

The electronic structures and conformational analysis of the toxic cyclopeptides, α-amanitin (I), O-methyl-α-amanitin (II), S-deoxo-α-amanitin (III), α-amanitin-(S)-sulphoxide (IV) and α-amanitin sulphone (V) were obtained for the first time from molecular parameters on the basis of AM1 and ab initi...

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Autores principales:	Pomilio, Alicia Beatriz, Vitale, Arturo Alberto
Publicado:	2001
Materias:	α-amanitin α-amanitin sulphone α-amanitin-(S)-sulphoxide AM1 and ab initio studies O-methyl-α-amanitin S-deoxo-α-amanit in alpha amanitin alpha amanitin sulfone alpha amanitin sulfoxide amanitin deoxo alpha amanitin o methyl alpha amanitin unclassified drug Amanita phalloides article conformation dipole geometry mathematical computing stereochemistry structure analysis toxin analysis
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v536_n2-3_p243_Pomilio http://hdl.handle.net/20.500.12110/paper_01661280_v536_n2-3_p243_Pomilio
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_01661280_v536_n2-3_p243_Pomilio
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spelling	paper:paper_01661280_v536_n2-3_p243_Pomilio2023-06-08T15:15:21Z Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative Pomilio, Alicia Beatriz Vitale, Arturo Alberto α-amanitin α-amanitin sulphone α-amanitin-(S)-sulphoxide AM1 and ab initio studies O-methyl-α-amanitin S-deoxo-α-amanit in alpha amanitin alpha amanitin sulfone alpha amanitin sulfoxide amanitin deoxo alpha amanitin o methyl alpha amanitin unclassified drug Amanita phalloides article conformation dipole geometry mathematical computing stereochemistry structure analysis toxin analysis The electronic structures and conformational analysis of the toxic cyclopeptides, α-amanitin (I), O-methyl-α-amanitin (II), S-deoxo-α-amanitin (III), α-amanitin-(S)-sulphoxide (IV) and α-amanitin sulphone (V) were obtained for the first time from molecular parameters on the basis of AM1 and ab initio methods. Stereochemical changes, total energy, MEPs, MO calculations and dipole moments were calculated. Both semiempirical and ab initio methods have been compared, showing to be in good agreement. Limitations of the methods are discussed in each case. Binding and toxicity can be thus satisfactorily explained by the results, showing that stereochemical as well as electronic factors are involved. © 2001 Elsevier Science B.V. Fil:Pomilio, A.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Vitale, A.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2001 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v536_n2-3_p243_Pomilio http://hdl.handle.net/20.500.12110/paper_01661280_v536_n2-3_p243_Pomilio
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	α-amanitin α-amanitin sulphone α-amanitin-(S)-sulphoxide AM1 and ab initio studies O-methyl-α-amanitin S-deoxo-α-amanit in alpha amanitin alpha amanitin sulfone alpha amanitin sulfoxide amanitin deoxo alpha amanitin o methyl alpha amanitin unclassified drug Amanita phalloides article conformation dipole geometry mathematical computing stereochemistry structure analysis toxin analysis
spellingShingle	α-amanitin α-amanitin sulphone α-amanitin-(S)-sulphoxide AM1 and ab initio studies O-methyl-α-amanitin S-deoxo-α-amanit in alpha amanitin alpha amanitin sulfone alpha amanitin sulfoxide amanitin deoxo alpha amanitin o methyl alpha amanitin unclassified drug Amanita phalloides article conformation dipole geometry mathematical computing stereochemistry structure analysis toxin analysis Pomilio, Alicia Beatriz Vitale, Arturo Alberto Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative
topic_facet	α-amanitin α-amanitin sulphone α-amanitin-(S)-sulphoxide AM1 and ab initio studies O-methyl-α-amanitin S-deoxo-α-amanit in alpha amanitin alpha amanitin sulfone alpha amanitin sulfoxide amanitin deoxo alpha amanitin o methyl alpha amanitin unclassified drug Amanita phalloides article conformation dipole geometry mathematical computing stereochemistry structure analysis toxin analysis
description	The electronic structures and conformational analysis of the toxic cyclopeptides, α-amanitin (I), O-methyl-α-amanitin (II), S-deoxo-α-amanitin (III), α-amanitin-(S)-sulphoxide (IV) and α-amanitin sulphone (V) were obtained for the first time from molecular parameters on the basis of AM1 and ab initio methods. Stereochemical changes, total energy, MEPs, MO calculations and dipole moments were calculated. Both semiempirical and ab initio methods have been compared, showing to be in good agreement. Limitations of the methods are discussed in each case. Binding and toxicity can be thus satisfactorily explained by the results, showing that stereochemical as well as electronic factors are involved. © 2001 Elsevier Science B.V.
author	Pomilio, Alicia Beatriz Vitale, Arturo Alberto
author_facet	Pomilio, Alicia Beatriz Vitale, Arturo Alberto
author_sort	Pomilio, Alicia Beatriz
title	Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative
title_short	Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative
title_full	Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative
title_fullStr	Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative
title_full_unstemmed	Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative
title_sort	semiempirical am1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, s-sulphoxide, sulphone, and o-methyl derivative
publishDate	2001
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v536_n2-3_p243_Pomilio http://hdl.handle.net/20.500.12110/paper_01661280_v536_n2-3_p243_Pomilio
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Semiempirical AM1 and ab initio parameters of the lethal cyclopeptides α-amanitin and its related thioether, S-sulphoxide, sulphone, and o-methyl derivative

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