Marina Cotta-Ramusino

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In a previous article, we demonstrated that the structure-activity relationship model for the mutagenic potency of aromatic amines is different from that for discriminating between mutagens and nonmutagens. In this work, we present further analyses on the molecular determinants of the mutagenicity of aromatic amines. Based on the use of various(More)
The induction of mitotic chromosome malsegregation, mitotic arrest and lethality by a set of 55 halogenated hydrocarbons was investigated. To this aim, genetic assays in the mould Aspergillus nidulans, able to provide precise quantitative information on the end-points studied, were used throughout the work. The experimental data obtained were used to(More)
In a previous study, the relationships between the chemical structure and the ability of 35 chlorinated aliphatic hydrocarbons to induce aneuploidy and toxicity in Aspergillus nidulans were analyzed. Quantitative structure-activity relationships (QSAR) were defined for each of the biological activities under study: ARR (the dose able to block mitotic(More)
This paper analyzes electrophilicity data as measured by the Ke system for 205 chemicals including both rodent carcinogens and non-carcinogens. Multivariate statistical methods were used. The analysis identified atoms and substructures contributing to electrophilicity, and permitted to establish a theoretical method by which the Ke value (electrophilicity)(More)
Recently, statistical analysis of molecular similarity matrices has been applied to the quantitative structure-activity relationship (QSAR) analysis of a number of molecular series. This paper addresses a number of methodological issues relative to the similarity matrices. A series of halogenated aliphatic hydrocarbons, for which the mutation (aneuploidy)(More)
A versatile new method has been developed as a continuous symmetry measure for chiral compounds. The application of principal component analysis (PCA) to the complete N x N pairwise similarity matrices (electrostatic potential and shape indices) of a series of dihydropyridine calcium channel antagonists allowed to single out a chirality component and to(More)
This paper is a quantitative analysis of the relationship between the chemical structure and the Salmonella mutagenicity of a number of chlorofluorocarbons (CFC). The molecules were characterized by both molecular orbital and physical chemical parameters. The results of the analysis indicated that the CFC mutagenicity is correlated with two parameters: the(More)
A mathematically consistent definition of series was derived by the application of Principal Component Analysis to 3-D similarity indices (ASP Software). For two data sets of aromatic molecules, a mono-dimensional numerical ordering was derived, corresponding to the consensus distance from the series lead. The series is unambiguously defined in terms of(More)
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