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dc.contributor.author
Pedron, Federico Nicolás
dc.contributor.author
Bartesaghi, Silvina
dc.contributor.author
Estrin, Dario Ariel
dc.contributor.author
Radi, Rafael
dc.contributor.author
Zeida Camacho, Ari Fernando
dc.date.available
2021-01-06T17:35:39Z
dc.date.issued
2019-01
dc.identifier.citation
Pedron, Federico Nicolás; Bartesaghi, Silvina; Estrin, Dario Ariel; Radi, Rafael; Zeida Camacho, Ari Fernando; A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen; Taylor & Francis Ltd; Free Radical Research; 53; 1; 1-2019; 18-25
dc.identifier.issn
1071-5762
dc.identifier.uri
http://hdl.handle.net/11336/121640
dc.description.abstract
Proteins are main targets of oxidants in biological systems. This oxidation may occur in the protein backbone as well as in certain amino acid side chains, depending on the oxidant and amino acid intrinsic reactivity. Moreover, many enzymes are capable of generating stable amino acid radicals, such as tyrosyl, tryptophanyl and cysteinyl radicals. These species react very rapidly (many times as diffusion-controlled reactions) with relevant cellular open-shell species such as nitric oxide (·NO) or molecular oxygen (O 2 ). The exception to this apparent rule is tyrosyl radical, that reacts at diffusion rates with ·NO, but shows very slow reactivity towards O 2 (rate constant <10 3 M −1 s −1 ). In this work, we provide a comparative molecular-level description of the reaction mechanisms involved in the reactions of tyrosyl, tryptophanyl and cysteinyl radicals towards ·NO and O 2 , through quantum mechanics simulations which allow us to obtain relevant energetic and structural parameters, proposing a molecular explanation to this tyrosyl discrimination capability, namely, its marginal reactivity with O 2 .
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis Ltd
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
AMINO ACID-DERIVED RADICALS
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NITRIC OXIDE
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ONE-ELECTRON OXIDATION
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OXYGEN
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-20T14:44:02Z
dc.journal.volume
53
dc.journal.number
1
dc.journal.pagination
18-25
dc.journal.pais
Reino Unido
dc.description.fil
Fil: Pedron, Federico Nicolás. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.description.fil
Fil: Bartesaghi, Silvina. Universidad de la Republica; Uruguay
dc.description.fil
Fil: Estrin, Dario Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.description.fil
Fil: Radi, Rafael. Universidad de la República; Uruguay
dc.description.fil
Fil: Zeida Camacho, Ari Fernando. Universidad de la República; Uruguay. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.journal.title
Free Radical Research
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/10715762.2018.1541322
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/10715762.2018.1541322
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