title: QSAR study of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2 using LS-SVM and GRNN based on principal components.
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.
authors.affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran.
authors.forename: Mohsen
authors.initials: M
authors.lastname: Shahlaei
authors.forename: Razieh
authors.initials: R
authors.lastname: Sabet
authors.forename: Maryam Bahman
authors.initials: MB
authors.lastname: Ziari
authors.forename: Behzad
authors.initials: B
authors.lastname: Moeinifard
authors.forename: Afshin
authors.initials: A
authors.lastname: Fassihi
authors.forename: Reza
authors.initials: R
authors.lastname: Karbakhsh
mesh_terms: D000626:Aminopeptidases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D016018:Least-Squares Analysis; D008666:Metalloendopeptidases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D016571:Neural Networks, Computer; D017711:Nonlinear Dynamics; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D062367:ortho-Aminobenzoates / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D013449:Sulfonamides; D062367:ortho-Aminobenzoates; C031385:anthranilic acid; D000626:Aminopeptidases; C106541:methionine aminopeptidase 2; D008666:Metalloendopeptidases