QSAR study of p56 lck protein tyrosine kinase inhibitory activity of flavonoid derivatives using MLR and GA-PLS

Abstract

Quantitative relationships between molecular structure and p56 Ick 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 (R 2 = 0.74 and Q 2 = 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 p56 lck protein tyrosine kinase inhibitors than those provided previously. © 2008 by the authors.