QSAR models to predict mutagenicity of acrylates, methacrylates and alpha,beta-unsaturated carbonyl compounds

Dental Materials : Official Publication of the Academy of Dental Materials
Alfonso Pérez-GarridoM Natália D S Cordeiro

Abstract

The purpose of this study is to develop a quantitative structure-activity relationship (QSAR) model that can distinguish mutagenic from non-mutagenic species with alpha,beta-unsaturated carbonyl moiety using two endpoints for this activity - Ames test and mammalian cell gene mutation test - and also to gather information about the molecular features that most contribute to eliminate the mutagenic effects of these chemicals. Two data sets were used for modeling the two mutagenicity endpoints: (1) Ames test and (2) mammalian cells mutagenesis. The first one comprised 220 molecules, while the second one 48 substances, ranging from acrylates, methacrylates to alpha,beta-unsaturated carbonyl compounds. The QSAR models were developed by applying linear discriminant analysis (LDA) along with different sets of descriptors computed using the DRAGON software. For both endpoints, there was a concordance of 89% in the prediction and 97% confidentiality by combining the three models for the Ames test mutagenicity. We have also identified several structural alerts to assist the design of new monomers. These individual models and especially their combination are attractive from the point of view of molecular modeling and could be used for the...Continue Reading

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Citations

Sep 29, 2011·International Journal of Molecular Sciences·Mihai V PutzVasile Ostafe
Nov 29, 2013·SAR and QSAR in Environmental Research·A Pérez-GarridoR D Combes
Aug 4, 2018·Molecular and Cellular Biochemistry·Alla P ToropovaJerzy Leszczynski
Nov 30, 2018·Expert Opinion on Drug Discovery·Antonio Jesús Banegas-LunaHoracio Pérez-Sánchez
Oct 20, 2020·Chemical Communications : Chem Comm·Piers A Townsend, Matthew N Grayson
Nov 6, 2010·Journal of Chemical Information and Modeling·Li ShaoYiyu Cheng
Sep 20, 2011·Journal of Chemical Information and Modeling·Alfonso Pérez-GarridoAmalio Garrido Escudero

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