Artículo
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; Rodríguez, Ana María; Suvire, Fernando Daniel; Jáuregui, Esteban A.; Tomas Vert, Francisco; Enriz, Ricardo Daniel
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Fecha de publicación:
03/2001
Editorial:
Elsevier Science
Revista:
Journal of Molecular Structure Theochem
ISSN:
0166-1280
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
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Articulos(IMIBIO-SL)
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Citación
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
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