Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41834
Título: Augmented multivariate image analysis applied to quantitative structure-activity relationship modeling of the phytotoxicities of benzoxazinone herbicides and related compounds on problematic weeds
Palavras-chave: Bioinformatics
Computational biology
Reaction products
Structure activity relationship
Pest control
Toxicity
Data do documento: 15-Ago-2013
Editor: American Chemical Society (ACS)
Citação: FREITAS, M. R. et al. Augmented multivariate image analysis applied to quantitative structure-activity relationship modeling of the phytotoxicities of benzoxazinone herbicides and related compounds on problematic weeds. Journal of Agricultural and Food Chemistry, [S.l.], v. 61, n. 36, p. 8499-8503, Aug. 2013. DOI: 10.1021/jf4024257.
Resumo: Two of major weeds affecting cereal crops worldwide are Avena fatua L. (wild oat) and Lolium rigidum Gaud. (rigid ryegrass). Thus, development of new herbicides against these weeds is required; in line with this, benzoxazinones, their degradation products, and analogues have been shown to be important allelochemicals and natural herbicides. Despite earlier structure–activity studies demonstrating that hydrophobicity (log P) of aminophenoxazines correlates to phytotoxicity, our findings for a series of benzoxazinone derivatives do not show any relationship between phytotoxicity and log P nor with other two usual molecular descriptors. On the other hand, a quantitative structure–activity relationship (QSAR) analysis based on molecular graphs representing structural shape, atomic sizes, and colors to encode other atomic properties performed very accurately for the prediction of phytotoxicities of these compounds against wild oat and rigid ryegrass. Therefore, these QSAR models can be used to estimate the phytotoxicity of new congeners of benzoxazinone herbicides toward A. fatua L. and L. rigidum Gaud.
URI: https://pubs.acs.org/doi/10.1021/jf4024257
http://repositorio.ufla.br/jspui/handle/1/41834
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