LUMINITA CRISAN, ALINA BORA, LILIANA PACUREANU, SORIN AVRAM, LUDOVIC KURUNCZI<br>PLS (Partial Least Square) Study for GSK-3 (Glycogen synthase <br>kinase-3) Inhibition by Indirubin Derivatives

LUMINITA CRISAN, ALINA BORA, LILIANA PACUREANU, SORIN AVRAM, LUDOVIC KURUNCZI
PLS (Partial Least Square) Study for GSK-3 (Glycogen synthase
kinase-3) Inhibition by Indirubin Derivatives

Abstract:

GSK-3 (Glycogen synthase kinase-3) is a serine/threonine protein kinase involved in various physiological processes and its inhibitors have been evaluated as promising drug candidates for severe pathologies. In this paper a PLS regression analysis was used, to explore the relationship between field of descriptors (as independent variable) and biological activities (pIC50 as dependent variables). The main purpose of this work is to develop a robust QSAR model for predicting inhibitory activity of the 109 indirubin derivatives and better understanding of structural features of these compounds and their relation with the inhibitory activity using the Dragon descriptors. The statistical qualities of the final model have been assessed by several parameters such as: the cumulative sum of squares of correlation coefficient R2Y(CUM)=0.872, the cumulative fraction of the total variation of the Y values that can be predicted for all the extracted principal components by cross validation Q2(CUM) = 0.804,R2 supplied by the Golbraikh-Tropsha external validation method and Y- randomization test. Keywords: Projections in Latent Structures (PLS), glycogen synthase kinase-3b (GSK-3b ), Dragon descriptors, indirubin derivatives, validation, randomization

Issue: 2012, Volume 63, Issue 5

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