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Combining Features of Metal Oxide Nanoparticles: Nano-QSAR for Cytotoxicity

Combining Features of Metal Oxide Nanoparticles: Nano-QSAR for Cytotoxicity

Victor E. Kuz'min, Liudmila N. Ognichenko, Natalia Sizochenko, Valery A. Chapkin, Sergii I. Stelmakh, Angela O. Shyrykalova, Jerzy Leszczynski
Copyright: © 2019 |Volume: 4 |Issue: 1 |Pages: 13
ISSN: 2379-7487|EISSN: 2379-7479|EISBN13: 9781522568643|DOI: 10.4018/IJQSPR.2019010103
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MLA

Kuz'min, Victor E., et al. "Combining Features of Metal Oxide Nanoparticles: Nano-QSAR for Cytotoxicity." IJQSPR vol.4, no.1 2019: pp.28-40. http://doi.org/10.4018/IJQSPR.2019010103

APA

Kuz'min, V. E., Ognichenko, L. N., Sizochenko, N., Chapkin, V. A., Stelmakh, S. I., Shyrykalova, A. O., & Leszczynski, J. (2019). Combining Features of Metal Oxide Nanoparticles: Nano-QSAR for Cytotoxicity. International Journal of Quantitative Structure-Property Relationships (IJQSPR), 4(1), 28-40. http://doi.org/10.4018/IJQSPR.2019010103

Chicago

Kuz'min, Victor E., et al. "Combining Features of Metal Oxide Nanoparticles: Nano-QSAR for Cytotoxicity," International Journal of Quantitative Structure-Property Relationships (IJQSPR) 4, no.1: 28-40. http://doi.org/10.4018/IJQSPR.2019010103

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Abstract

A poor applicability of classic 2D descriptors for representation of metal oxide nanoparticles is briefly discussed. The combination of 1D descriptors with previously calculated size-dependent descriptors is utilized to represent the structural features of nanoparticles in QSAR modeling. For this purpose, descriptors based on the fundamental characteristics of atoms (nuclear charge, oxidation level, electronegativity, ionic radius, ionic refraction etc.) were combined with those derived from structural formula (doublets –A2, AB, …; triplets – A3, A2B, ABC, … etc.) and “liquid drop model” derived size-dependent parameters. Nano-QSAR models are developed for cytotoxicity of metal oxide nanoparticles against E. coli and HaCaT cells. Two developed nano-QSAR models are discussed in terms of cluster analysis.

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