QSAR study of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2 using LS-SVM and GRNN based on principal components.

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Shahlaei M, Sabet R, Ziari MB, Moeinifard B, Fassihi A, Karbakhsh R

QSAR study of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2 using LS-SVM and GRNN based on principal components.

Eur J Med Chem. 2010 Oct;45(10):4499-508. doi: 10.1016/j.ejmech.2010.07.010. Epub 2010 Jul 16.

PubMed ID

20691509 [ View in PubMed

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Abstract

Quantitative relationships between molecular structure and methionine aminopeptidase-2 inhibitory activity of a series of cytotoxic anthranilic acid sulfonamide derivatives were discovered. We have demonstrated the detailed application of two efficient nonlinear methods for evaluation of quantitative structure-activity relationships of the studied compounds. Components produced by principal component analysis as input of developed nonlinear models were used. The performance of the developed models namely PC-GRNN and PC-LS-SVM were tested by several validation methods. The resulted PC-LS-SVM model had a high statistical quality (R(2)=0.91 and R(CV)(2)=0.81) for predicting the cytotoxic activity of the compounds. Comparison between predictability of PC-GRNN and PC-LS-SVM indicates that later method has higher ability to predict the activity of the studied molecules.

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Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID	Methionine aminopeptidase 2	IC 50 (nM)	10	N/A	N/A	Details