Quantitative Structure-Activity Relationship of Organosulphur Compounds as Soybean 15-Lipoxygenase Inhibitors Using CoMFA and CoMSIA

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dc.contributor.authorCaballero, Julio
dc.contributor.authorFernandez, Michael
dc.contributor.authorColl, Deysma
dc.date.accessioned2024-01-10T12:07:53Z
dc.date.available2024-01-10T12:07:53Z
dc.date.issued2010
dc.description.abstractThree-dimensional quantitative structure-activity relationship studies were carried out on a series of 28 organosulphur compounds as 15-lipoxygenase inhibitors using comparative molecular field analysis and comparative molecular similarity indices analysis. Quantitative information on structure-activity relationships is provided for further rational development and direction of selective synthesis. All models were carried out over a training set including 22 compounds. The best comparative molecular field analysis model only included steric field and had a good Q2 = 0.789. Comparative molecular similarity indices analysis overcame the comparative molecular field analysis results: the best comparative molecular similarity indices analysis model also only included steric field and had a Q2 = 0.894. In addition, this model predicted adequately the compounds contained in the test set. Furthermore, plots of steric comparative molecular similarity indices analysis field allowed conclusions to be drawn for the choice of suitable inhibitors. In this sense, our model should prove useful in future 15-lipoxygenase inhibitor design studies.
dc.description.funderPrograma Bicentenario de Ciencia y Tecnologia
dc.fechaingreso.objetodigital2024-05-14
dc.format.extent7 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1111/j.1747-0285.2010.01039.x
dc.identifier.issn1747-0277
dc.identifier.pubmedidMEDLINE:21040497
dc.identifier.urihttps://doi.org/10.1111/j.1747-0285.2010.01039.x
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76335
dc.identifier.wosidWOS:000284170000007
dc.information.autorucQuímica;Coll D;S/I;198502
dc.issue.numero6
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final517
dc.pagina.inicio511
dc.publisherWILEY-BLACKWELL PUBLISHING, INC
dc.revistaCHEMICAL BIOLOGY & DRUG DESIGN
dc.rightsacceso restringido
dc.subjectCoMFA
dc.subjectCoMSIA
dc.subjectgarlic
dc.subjectorganosulphur compounds
dc.subjectquantitative structure-activity relationships
dc.subjectsoybean 15-lipoxygenase
dc.subjectMOLECULAR SIMILARITY INDEXES
dc.subjectFIELD ANALYSIS COMFA
dc.subjectESSENTIAL OIL
dc.subjectLIPOXYGENASES
dc.subjectLIPIDS
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleQuantitative Structure-Activity Relationship of Organosulphur Compounds as Soybean 15-Lipoxygenase Inhibitors Using CoMFA and CoMSIA
dc.typeartículo
dc.volumen76
sipa.codpersvinculados198502
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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