| Autor: |
Toropov AA; Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy., Toropova AP; Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy., Leszczynska D; Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, USA., Leszczynski J; Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson, MS 39217-0510, USA. |
| Abstrakt: |
Algorithms of the simulation of the anticancer activity of nanoparticles under different experimental conditions toward cell lines A549 (lung cancer), THP-1 (leukemia), MCF-7 (breast cancer), Caco2 (cervical cancer), and hepG2 (hepatoma) have been developed using the quasi-SMILES approach. This approach is suggested as an efficient tool for the quantitative structure-property-activity relationships (QSPRs/QSARs) analysis of the above nanoparticles. The studied model is built up using the so-called vector of ideality of correlation. The components of this vector include the index of ideality of correlation ( IIC ) and the correlation intensity index ( CII ). The epistemological component of this study is the development of methods of registration, storage, and effective use of experimental situations that are comfortable for the researcher-experimentalist in order to be able to control the physicochemical and biochemical consequences of using nanomaterials. The proposed approach differs from the traditional models based on QSPR/QSAR in the following respects: (i) not molecules but experimental situations available in a database are considered; in other words, an answer is offered to the question of how to change the plot of the experiment in order to achieve the desired values of the endpoint being studied; and (ii) the user has the ability to select a list of controlled conditions available in the database that can affect the endpoint and evaluate how significant the influence of the selected controlled experimental conditions is. |
