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dc.contributor.author
Camargo, Alejandra Beatriz
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dc.contributor.author
Marchevsky, Eduardo Jorge
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dc.contributor.author
Luco, Juan Maria
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dc.date.available
2019-12-27T02:36:17Z
dc.date.issued
2007-04
dc.identifier.citation
Camargo, Alejandra Beatriz; Marchevsky, Eduardo Jorge; Luco, Juan Maria; QSAR study for the soybean 15-lipoxygenase inhibitory activity of organosulfur compounds derived from the essential oil of garlic; American Chemical Society; Journal of Agricultural and Food Chemistry; 55; 8; 4-2007; 3096-3103
dc.identifier.issn
0021-8561
dc.identifier.uri
http://hdl.handle.net/11336/93015
dc.description.abstract
In this study, multiple linear regression (MLR) and partial least-squares (PLS) techniques were used for modeling the soybean 15-lipoxygenase inhibitory activity of a varied group of mono-, di-, and trisulfides derived from the essential oil of garlic. The structures of the compounds under study were characterized by means of calculated physicochemical parameters and several nonempirical descriptors, such as topological, geometrical, and quantum chemical indices. The results obtained indicate that the inhibitory activity is strongly dependent on the ability of the compounds to participate in dispersive interactions with the enzyme, as expressed by the solvent-accessible surface area (SASA) and the average distance/distance degree descriptor (ADDD) index. On the other hand, the high contribution of the lowest unoccupied molecular orbit term (LUMO) in the PLS models derived for the di- and trisulfides suggests that the solute's electron-acceptor capacity plays a fundamental role in the inhibitory activity exhibited for these compounds. Finally, the geometric features as expressed by the shape parameters included in the models indicate a low but not negligible positive contribution of molecular linearity in the enzyme-inhibitor binding. In summary, the developed quantitative structure-activity relationship approach successfully accounts for the potencies of organosulfur compounds acting on soybean 15-lipoxygenase and thereby offers both a guide for the synthesis of new compounds and a hypothesis for the molecular basis of their activity.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
GARLIC
dc.subject
MULTIVARIATE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSARS)
dc.subject
ORGANOSULFUR COMPOUNDS (OSCS)
dc.subject
SOYBEAN 15-LIPOXYGENASE (15-SLO)
dc.subject.classification
Química Analítica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
QSAR study for the soybean 15-lipoxygenase inhibitory activity of organosulfur compounds derived from the essential oil of garlic
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-11-25T18:22:34Z
dc.journal.volume
55
dc.journal.number
8
dc.journal.pagination
3096-3103
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
California
dc.description.fil
Fil: Camargo, Alejandra Beatriz. Universidad Nacional de Cuyo. Facultad de Ciencias Agrarias. Departamento de Ciencias Enológicas y Agroalimentarias. Laboratorio de Residuos Tóxicos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Marchevsky, Eduardo Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Química de San Luis. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Química de San Luis; Argentina
dc.description.fil
Fil: Luco, Juan Maria. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Laboratorio de Alimentos; Argentina
dc.journal.title
Journal of Agricultural and Food Chemistry
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jf063020e
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jf063020e
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