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ISRN Analytical Chemistry
Volume 2013 (2013), Article ID 151464, 8 pages
http://dx.doi.org/10.1155/2013/151464
Research Article

Linear and Nonlinear QSAR Study of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 Inhibitors

Faculty of Chemistry, Shahrood University of Technology, P.O. Box 316, Shahrood 3619995161, Iran

Received 11 April 2013; Accepted 23 May 2013

Academic Editors: J. N. Latosinska and C. Y. Panicker

Copyright © 2013 Nasser Goudarzi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The inhibitory activities (pIC50) of N2 and O6 substituted guanine derivatives as cyclin-dependent kinase 2 (CDK2) inhibitors have been successfully modeled using calculated molecular descriptors. Two linear (MLR) and nonlinear (ANN) methods were utilized for construction of models to predict the pIC50 activities of those compounds. The QSAR models were validated by cross-validation (leave-one-out) as well as application of the models for prediction of pIC50 of external set compounds. Also, the models were validated by calculation of statistical parameters and Y-randomization test. Two methods provided accurate predictions, although more accurate results were obtained by ANN model. The mean-squared errors (MSEs) for validation and test sets of MLR are 0.065, 0.069 and of ANN are 0.017 and 0.063, respectively.