Abstract
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.
Highlights
The quantitative structure-activity relationship (QSAR) research field provides medicinal chemists with the ability to predict drug activity by mathematical equations which construct a relationship between the chemical structure and the biological activity [1, 2]
Quantitative relationships between molecular structure and protein tyrosine kinase inhibitory activity of flavonoid derivatives were discovered by two chemometrics methods: multiple linear regression (MLR) and genetic algorithm (GA)-partial least squares (PLS)
Different QSAR models revealed that substituent electronic descriptors (SED) parameters have significant impact on protein tyrosine kinase inhibitory activity of the compounds
Summary
The quantitative structure-activity relationship (QSAR) research field provides medicinal chemists with the ability to predict drug activity by mathematical equations which construct a relationship between the chemical structure and the biological activity [1, 2]. A variety of compounds can inhibit the function of PTKs in a manner which is competitive with respect to nucleotide binding Among such competitive inhibitors are flavonoids, a group of low molecular weight plant natural products that include one of the largest classes of naturally-occurring polyphenolic compounds [23, 24]. A quantum chemical/classical QSAR study on a set of 75 flavonoids and closely related compounds tested as p56lck protein tyrosine kinase and AR inhibitors has been carried out by Stefanic et al and the obtained structure-activity relationships of both enzyme systems were compared [30]. Multiple linear regression (MLR) and genetic algorithm partial least squares (GA-PLS) methods were applied as methods for modeling
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