QSAR modeling of the inhibition of Glycogen Synthase Kinase-3

Alan R. Katritzky; Liliana M. Pacureanu; Dimitar A. Dobchev; Dan C. Fara; Pablo R. Duchowicz; Mati Karelson

doi:10.1016/j.bmc.2006.03.009

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QSAR modeling of the inhibition of Glycogen Synthase Kinase-3

Journal article

Peer reviewed

QSAR modeling of the inhibition of Glycogen Synthase Kinase-3

Alan R. Katritzky, Liliana M. Pacureanu, Dimitar A. Dobchev, Dan C. Fara, Pablo R. Duchowicz and Mati Karelson

Bioorganic & medicinal chemistry, Vol.14(14), pp.4987-5002

15/07/2006

DOI: https://doi.org/10.1016/j.bmc.2006.03.009

PMID: 16650999

Abstract

Artificial neural network

CODESSA PRO

Inhibitory activity IC 50

Kinase

Stepwise regression

QSAR modeling of the biological activity (pIC 50) of 277 inhibitors of GSK-3 is developed using linear (multilinear regression) and nolinear (artificial neural network) models. The results gave an insight into the dominant role played by the electrostatic, bonding, and steric interactions on the modulation of inhibitory activity. Quantitative structure–activity relationship (QSAR) models of the biological activity (pIC 50) of 277 inhibitors of Glycogen Synthase Kinase-3 (GSK-3) are developed using geometrical, topological, quantum mechanical, and electronic descriptors calculated by CODESSA PRO. The linear (multilinear regression) and nonlinear (artificial neural network) models obtained link the structures to their reported activity pIC 50. The results are discussed in the light of the main factors that influence the inhibitory activity of the GSK-3 enzyme.

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Title: QSAR modeling of the inhibition of Glycogen Synthase Kinase-3
Creators - without role: Alan R. Katritzky - Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA
Liliana M. Pacureanu - Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA
Dimitar A. Dobchev - Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA
Dan C. Fara - Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA
Pablo R. Duchowicz - Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Mati Karelson - Tallinn University of Technology
Publication Details: Bioorganic & medicinal chemistry, Vol.14(14), pp.4987-5002
Publisher: Elsevier Ltd
Identifiers: 9940406608331
Academic Unit: King Abdulaziz University
Language: English
Resource Type: Journal article