info:eu-repo/semantics/article
1,2-Dipolar addition model for the cytoprotective activity of selected α,β-unsaturated compounds with C=O functionality: An ab initio study
Registro en:
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
Autor
Zamora, Miguel Angel
Rodríguez, Ana María
Suvire, Fernando Daniel
Jáuregui, Esteban A.
Tomas Vert, Francisco
Enriz, Ricardo Daniel
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. 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