A multivariate statistical analysis of the QSAR of 2-(substituted phenyl)indan-1,3-diones with hypolipidemic activity

• Autor(a) principal: Silva,Aluizio G. da
• Data de Publicação: 2012
• Outros Autores: Ramos,Mozart N.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Journal of the Brazilian Chemical Society (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532012000900021
• topic: hypolipidemic activity; multivariate statistical analysis; AM1 calculations

Electronic descriptors obtained from AM1 molecular orbital calculations were employed, along with the empirical parameters log P and π, in a multivariate statistical analysis of the quantitative structure-activity relationships (QSAR) in a group of sixteen 2-(substituted phenyl)indan- 1,3-diones possessing hypolipidemic activities. AM1 descriptors were obtained both for the isolated molecule model and, to simulate the solvent effect, for the COSMO model (conductor-like screening model) in our QSAR analysis. From sixteen studied derivatives, three were excluded from the set of molecules used in the model building stage in order to serve as a test set. In general, the results obtained from this test set validated our quantitative models, which were based on linear regressions and principal component analysis (PCA). From these results, new derivatives were predicted to be more potent hypolipidemic agents than the indan-1,3-diones for which experimental activities were determined. For instance, our results suggest that 2-(ortho-hydroxy-phenyl)indan-1,3-dione is a potential candidate for new experimental screening studies for reducing serum cholesterol and triglyceride levels.