?Multidimensional conformational analysis of allyl methane thiosulphinate: an interesting component of garlic?.

MATÍAS ANDRADA, JUAN GARRO, GRACIELA ZAMARBIDE, FRANCISCO TOMAS VERT, BELA VISKOLCZ, IMRI CSIZMADIA AND MARIO ESTRADA.

Hungría

Simposio; 2nd Internacional Szent-Györgyi Symposium (Suspendido); 2006

University of Szeged-Hungary

Organosulphur compounds in garlic, like allyl methyl disulphide, have been found to be involved in different therapeutic activities, and they have also been found to act as an antioxidant. It means that allyl methyl disulphide can be oxidized easily to allylmethane thiosulphinate. In the present paper ab initio molecular computations were performed on allylmethane thiosulfinate with respect to torsional angles: 1, 2 and 3 at HF/3-21G, HF/6-31G(d) and B3LYP/6-31G(d) levels of theory, using the GAUSSIAN 03 program package. The optimized structures were used to investigate the potential energy hypersurface (PEHS) E = E(1, 2, 3). One of the profiles of this hypersurface is shown in the potential energy curve (PEC) E = E (1 ). The global minimum with its principal structural parameters was determined.