1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study
- Autores
- Zamora, Miguel Angel; Rodríguez, Ana María; Suvire, Fernando Daniel; Jáuregui, Esteban A.; Tomas Vert, Francisco; Enriz, Ricardo Daniel
- Año de publicación
- 2001
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The mechanism of the addition of a nucleophile (an alkylthiol group) to a double bond of α,β-unsaturated systems in the gas phase was explored. In this study, intermediates of the reaction were also investigated using ab initio calculations (RHF/6-31G* and MP2/6-31+G*). Our results indicate that direct dipolar attack of the S-H group of an alkylthiol on the C=C double bond is a reasonable reaction path. The present results represent, therefore, additional support for our hypothesis. This suggests that the mechanism of cytoprotection might be mediated, at least in part, by a reaction between the olefinic acceptor and the sulfhydryl-containing groups of the mucosa.
Fil: Zamora, Miguel Angel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina
Fil: Rodríguez, Ana María. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina
Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina
Fil: Jáuregui, Esteban A.. Universidad Nacional de San Luis; Argentina
Fil: Tomas Vert, Francisco. Universidad de Valencia; España
Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis; Argentina - Materia
-
1,2-DIPOLAR ADDITION MODEL
AB INITIO CALCULATIONS
CYTOPROTECTIVE ACTIVITY
Α.Β-UNSATURATED COMPOUNDS - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/128531
Ver los metadatos del registro completo
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1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio studyZamora, Miguel AngelRodríguez, Ana MaríaSuvire, Fernando DanielJáuregui, Esteban A.Tomas Vert, FranciscoEnriz, Ricardo Daniel1,2-DIPOLAR ADDITION MODELAB INITIO CALCULATIONSCYTOPROTECTIVE ACTIVITYΑ.Β-UNSATURATED COMPOUNDShttps://purl.org/becyt/ford/3.1https://purl.org/becyt/ford/3The mechanism of the addition of a nucleophile (an alkylthiol group) to a double bond of α,β-unsaturated systems in the gas phase was explored. In this study, intermediates of the reaction were also investigated using ab initio calculations (RHF/6-31G* and MP2/6-31+G*). Our results indicate that direct dipolar attack of the S-H group of an alkylthiol on the C=C double bond is a reasonable reaction path. The present results represent, therefore, additional support for our hypothesis. This suggests that the mechanism of cytoprotection might be mediated, at least in part, by a reaction between the olefinic acceptor and the sulfhydryl-containing groups of the mucosa.Fil: Zamora, Miguel Angel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; ArgentinaFil: Rodríguez, Ana María. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; ArgentinaFil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; ArgentinaFil: Jáuregui, Esteban A.. Universidad Nacional de San Luis; ArgentinaFil: Tomas Vert, Francisco. Universidad de Valencia; EspañaFil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis; ArgentinaElsevier Science2001-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/128531Zamora, Miguel Angel; Rodríguez, Ana María; Suvire, Fernando Daniel; Jáuregui, Esteban A.; Tomas Vert, Francisco; et al.; 1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 538; 1-3; 3-2001; 225-2330166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000007077info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00707-7info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:22:14Zoai:ri.conicet.gov.ar:11336/128531instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:22:14.377CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study |
| title |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study |
| spellingShingle |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study Zamora, Miguel Angel 1,2-DIPOLAR ADDITION MODEL AB INITIO CALCULATIONS CYTOPROTECTIVE ACTIVITY Α.Β-UNSATURATED COMPOUNDS |
| title_short |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study |
| title_full |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study |
| title_fullStr |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study |
| title_full_unstemmed |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study |
| title_sort |
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study |
| dc.creator.none.fl_str_mv |
Zamora, Miguel Angel Rodríguez, Ana María Suvire, Fernando Daniel Jáuregui, Esteban A. Tomas Vert, Francisco Enriz, Ricardo Daniel |
| author |
Zamora, Miguel Angel |
| author_facet |
Zamora, Miguel Angel Rodríguez, Ana María Suvire, Fernando Daniel Jáuregui, Esteban A. Tomas Vert, Francisco Enriz, Ricardo Daniel |
| author_role |
author |
| author2 |
Rodríguez, Ana María Suvire, Fernando Daniel Jáuregui, Esteban A. Tomas Vert, Francisco Enriz, Ricardo Daniel |
| author2_role |
author author author author author |
| dc.subject.none.fl_str_mv |
1,2-DIPOLAR ADDITION MODEL AB INITIO CALCULATIONS CYTOPROTECTIVE ACTIVITY Α.Β-UNSATURATED COMPOUNDS |
| topic |
1,2-DIPOLAR ADDITION MODEL AB INITIO CALCULATIONS CYTOPROTECTIVE ACTIVITY Α.Β-UNSATURATED COMPOUNDS |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/3.1 https://purl.org/becyt/ford/3 |
| dc.description.none.fl_txt_mv |
The mechanism of the addition of a nucleophile (an alkylthiol group) to a double bond of α,β-unsaturated systems in the gas phase was explored. In this study, intermediates of the reaction were also investigated using ab initio calculations (RHF/6-31G* and MP2/6-31+G*). Our results indicate that direct dipolar attack of the S-H group of an alkylthiol on the C=C double bond is a reasonable reaction path. The present results represent, therefore, additional support for our hypothesis. This suggests that the mechanism of cytoprotection might be mediated, at least in part, by a reaction between the olefinic acceptor and the sulfhydryl-containing groups of the mucosa. Fil: Zamora, Miguel Angel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina Fil: Rodríguez, Ana María. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina Fil: Suvire, Fernando Daniel. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia; Argentina Fil: Jáuregui, Esteban A.. Universidad Nacional de San Luis; Argentina Fil: Tomas Vert, Francisco. Universidad de Valencia; España Fil: Enriz, Ricardo Daniel. Universidad Nacional de San Luis; Argentina |
| description |
The mechanism of the addition of a nucleophile (an alkylthiol group) to a double bond of α,β-unsaturated systems in the gas phase was explored. In this study, intermediates of the reaction were also investigated using ab initio calculations (RHF/6-31G* and MP2/6-31+G*). Our results indicate that direct dipolar attack of the S-H group of an alkylthiol on the C=C double bond is a reasonable reaction path. The present results represent, therefore, additional support for our hypothesis. This suggests that the mechanism of cytoprotection might be mediated, at least in part, by a reaction between the olefinic acceptor and the sulfhydryl-containing groups of the mucosa. |
| publishDate |
2001 |
| dc.date.none.fl_str_mv |
2001-03 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/128531 Zamora, Miguel Angel; Rodríguez, Ana María; Suvire, Fernando Daniel; Jáuregui, Esteban A.; Tomas Vert, Francisco; et al.; 1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 538; 1-3; 3-2001; 225-233 0166-1280 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/128531 |
| identifier_str_mv |
Zamora, Miguel Angel; Rodríguez, Ana María; Suvire, Fernando Daniel; Jáuregui, Esteban A.; Tomas Vert, Francisco; et al.; 1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 538; 1-3; 3-2001; 225-233 0166-1280 CONICET Digital CONICET |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
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info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000007077 info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00707-7 |
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openAccess |
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application/pdf application/pdf application/pdf |
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Elsevier Science |
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Elsevier Science |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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