Application of Molecular Topology to the Prediction of the Reaction Yield and Anticancer Activity of Imidazole and Guanidine Derivatives

Miguel Espinosa López, Vincenzo La Franca Pitarresi, Salvador Sayas Valero, Jorge Gálvez and Ramón García-Domenech
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Miguel Espinosa López: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain
Vincenzo La Franca Pitarresi: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain
Salvador Sayas Valero: Institute of Chemical Technology, University Polytechnic of Valencia, Valencia, Spain
Jorge Gálvez: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain
Ramón García-Domenech: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, Valencia, Spain

International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2013, vol. 3, issue 2, 64-74

Abstract: In this study molecular topology based QSAR has been applied to predict the reaction yield and anticancer activity of 18 imidazole and guanidine derivatives. Four properties were evaluated, namely reaction yield, anti prostatic-cancer activity, anti breast-cancer activity and anti lung-cancer activity. The four models have been validated by both internal and cross validation, and also by randomness tests. The results obtained are in full agreement with the experimental results and confirm the precision, accuracy and robustness of the method followed. After carrying out a virtual screening upon such models, new imidazole and guanidine derivatives with potential anticancer activity are proposed.

Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:igg:jcce00:v:3:y:2013:i:2:p:64-74

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International Journal of Chemoinformatics and Chemical Engineering (IJCCE) is currently edited by Rama Rao Karri

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