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Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli |
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| Authors: | Toropov Andrey A Toropova Alla P Benfenati Emilio Gini Giuseppina Puzyn Tomasz Leszczynska Danuta Leszczynski Jerzy |
| Institution: | a Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy b Department of Electronics and Information, Politecnico di Milano, piazza Leonardo da Vinci 32, 20133 Milano, Italy c Faculty of Chemistry, Laboratory of Environmental Chemometrics, University of Gdansk, ul. Sobieskiego 18/19, Gdansk 80-952, Poland d Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, USA e Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA |
| Abstract: | Convenient to apply and available on the Internet software CORAL (http://www.insilico.eu/CORAL) has been used to build up quantitative structure-activity relationships (QSAR) for prediction of cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of concentration for 50% effect pEC50). In this study six random splits of the data into the training and test set were examined. It has been shown that the CORAL provides a reliable tool that could be used to build up a QSAR of the pEC50. |
| Keywords: | QSAR CORAL software Cytotoxicity to bacterium Escherichia coli Metal oxide nanoparticle |
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