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Int. J. Mol. Sci. 2008, 9(9), 1876-1892; doi:10.3390/ijms9091876

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

Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences and Health Services, 81746-73461, Isfahan, Iran
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Received: 9 August 2008 / Revised: 2 September 2008 / Accepted: 13 September 2008 / Published: 22 September 2008
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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.
Keywords: Protein tyrosine kinase; Flavonoid; QSAR; Chemometrics; SED analysis Protein tyrosine kinase; Flavonoid; QSAR; Chemometrics; SED analysis
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Fassihi, A.; Sabet, R. QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MLR and GA-PLS. Int. J. Mol. Sci. 2008, 9, 1876-1892.

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