QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MLR and GA-PLS

Quantitative relationships between molecular structure and p56lck protein tyrosine kinase inhibitory activity of 50 flavonoid derivatives are discovered by MLR and GA-PLS methods. Different QSAR models revealed that substituent electronic descriptors (SED) parameters have significant impact on prote...

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Bibliographic Details
Published in:International journal of molecular sciences 2008-09, Vol.9 (9), p.1876-1892
Main Authors: Fassihi, Afshin, Sabet, Razieh
Format: Article
Language:English
Subjects:
Biological activity
Chemometrics
Enzymes
Flavonoid
Flavonoids
Genetic algorithms
Kinases
Natural products
Phosphorylation
Protein tyrosine kinase
Proteins
QSAR
Regression analysis
SED analysis
Signal transduction
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Summary:Quantitative relationships between molecular structure and p56lck protein tyrosine kinase inhibitory activity of 50 flavonoid derivatives are discovered by MLR and GA-PLS methods. Different QSAR models revealed that substituent electronic descriptors (SED) parameters have significant impact on protein tyrosine kinase inhibitory activity of the compounds. Between the two statistical methods employed, GA-PLS gave superior results. The resultant GA-PLS model had a high statistical quality (R2 = 0.74 and Q2 = 0.61) for predicting the activity of the inhibitors. The models proposed in the present work are more useful in describing QSAR of flavonoid derivatives as p56lck protein tyrosine kinase inhibitors than those provided previously.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms9091876