title: Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions.
abstract: The experimental data on the bacterial reverse mutation test (under various conditions) on C60 nanoparticles for the cases (i) TA100, and (ii) WP2uvrA/pkM101 are examined as endpoints. By means of the optimal descriptors calculated with the Monte Carlo method a mathematical model of these endpoints has been built up. The models are a mathematical function of eclectic data such as (i) dose (g/plate); (ii) metabolic activation (i.e. with mix S9 or without mix S9); and (iii) illumination (i.e. darkness or irradiation). The eclectic data on different conditions were represented by so-called quasi-SMILES. In contrast to the traditional SMILES which are representation of molecular structure, the quasi-SMILES are representation of conditions by sequence of symbols. The calculations were carried out with the CORAL software, available on the Internet at http://www.insilico.eu/coral. The main idea of the suggested descriptors is the accumulation of all available eclectic information in the role of logical and digital basis for building up a model. The computational experiments have shown that the described approach can be a tool to build up models of mutagenicity of fullerene under different conditions.
authors.affiliation: IRCCS-I stituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, Milano, Italy.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
authors.affiliation: IRCCS-I stituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, Milano, Italy. Electronic address: andrey.toropov@marionegri.it.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: University of Niš, Faculty of Medicine, Department of Chemistry, Niš, Serbia.
authors.forename: Aleksandar M
authors.initials: AM
authors.lastname: Veselinović
authors.affiliation: University of Niš, Faculty of Medicine, Department of Chemistry, Niš, Serbia.
authors.forename: Jovana B
authors.initials: JB
authors.lastname: Veselinović
authors.affiliation: IRCCS-I stituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, Milano, Italy.
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St, Jackson, MS 39217-0510, USA.
authors.forename: Danuta
authors.initials: D
authors.lastname: Leszczynska
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D004926:Escherichia coli / Q000187:drug effects / Q000235:genetics; D037741:Fullerenes / Q000737:chemistry / Q000633:toxicity*; D008027:Light; D008962:Models, Theoretical; D015394:Molecular Structure; D009010:Monte Carlo Method; D009153:Mutagens / Q000737:chemistry / Q000633:toxicity*; D009154:Mutation; D021281:Quantitative Structure-Activity Relationship; D012486:Salmonella typhimurium / Q000187:drug effects / Q000235:genetics; D012984:Software
chemical_list: D037741:Fullerenes; D009153:Mutagens
keywords: Fullerene nanoparticle; Mutagenicity; Nano-QSAR; Quasi-SMILES