INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
1,2-Dipolar addition model for the cytoprotective activity of selected a,b-unsaturated compounds with CyO functionality: an ab initio study
Autor/es:
M.ZAMORA; A.M.RODRIGUEZ; F.D.SUVIRE; E.A.JAUREGUI; F.TOMAS VERT; ENRIZENRIZ] R.D.
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2001 vol. 538 p. 225 - 225
ISSN:
0166-1280
Resumen:
The mechanism of the addition of a nucleophile (an alkylthiol group) to a double bond of a,b-unsaturated systems in the gas phase was explored. In this study, intermediates of the reaction were also investigated using ab initio calculations (RHF/6-31Gp and MP2/6-311Gp). Our results indicate that direct dipolar attack of the S±H group of an alkylthiol on the CyC 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 ole®nic acceptor and the sulfhydrylcontaining groups of the mucosa.
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