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Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

2010; Elsevier BV; Volume: 45; Issue: 10 Linguagem: Inglês

10.1016/j.ejmech.2010.07.017

1768-3254

Eduardo Borges de Melo, João Paulo Ataíde Martins, Teresa Cristina Marinho Jorge, Marcelo Couto Friozi, Márcia M. C. Ferreira,

Phytochemicals and Antioxidant Activities

A quantitative structure–activity relationship (QSAR) study of twenty flavonoid derivatives with antimutagenic activity against 3-nitrofluoranthene (3-NFA) was performed by Partial Least Squares (PLS), using Ordered Predictors Selection (OPS) algorithm for variable selection. Four descriptors (PJI2, Mor27m, G1e and R4u+) were selected and a good model (n = 19; R2 = 0.747; SEC = 0.332; PRESScal = 1.768; F(2,27) = 23.585; QLOO2 = 0.590; SEV = 0.388; PRESSval = 2.858; Rpred2 = 0.591; SEP = 0.394; AREpred = 5.230%; k = 1.005; k′ = 0.990; |R02−R′02| = 0.109) was built with two latent variables describing 83.410% of the original information. Leave-N-out cross validation (LNO) and y-randomization were performed in order to confirm the robustness of the model. The topological descriptors selected indicate that the antimutagenic activity against 3-NFA depends on molecular size, shape and Sanderson electronegativity of flavonoids. The proposed model may provide a better understanding of the antimutagenic activity of flavonoids and can be used as a guidance for proposition of new chemopreventive agents.