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dc.contributor.author
Borosky, Gabriela Leonor
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dc.date.available
2018-09-26T20:26:04Z
dc.date.issued
2016-09-28
dc.identifier.citation
Borosky, Gabriela Leonor; Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituents; Elsevier Science Inc; Journal Of Molecular Graphics & Modelling; 69; 28-9-2016; 92-102
dc.identifier.issn
1093-3263
dc.identifier.uri
http://hdl.handle.net/11336/60994
dc.description.abstract
Quantum mechanical calculations were performed to elucidate the factors determining the variations in mutagenic activity within groups of isomeric heteroaromatic amines that differ in the position of methyl substituents. Formation energies for noncovalent complexes and covalent DNA adducts were evaluated by means of high level quantum chemical methods. According to the computational results in this work, covalent adduct stability is proposed to influence the relative mutagenicities of structurally related heterocyclic amines. The stability of covalent C8-dG DNA adducts was found to be mainly determined by π-stacking interactions between the fused ring system of the heteroaromatic amines and the flanking nucleobases. Relative mutagenicity of amines of very related structure is proposed to be regulated by both nitrenium ion and covalent adduct stabilities.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science Inc
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Dna Adducts
dc.subject
Heteroaromatic Amines
dc.subject
Mutagenicity
dc.subject
Noncovalent Interactions
dc.subject
Quantum Chemistry
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituents
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-10T15:46:15Z
dc.journal.volume
69
dc.journal.pagination
92-102
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Borosky, Gabriela Leonor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.journal.title
Journal Of Molecular Graphics & Modelling
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jmgm.2016.08.010
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1093326316301541
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