Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach

Andrey A Toropov; Alla P Toropova; Danuta Leszczynska; Jerzy Leszczynski

doi:10.3390/nano13121852

Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach

Nanomaterials (Basel). 2023 Jun 13;13(12):1852. doi: 10.3390/nano13121852.

Authors

Andrey A Toropov¹, Alla P Toropova¹, Danuta Leszczynska², Jerzy Leszczynski³

Affiliations

¹ Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy.
² Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, USA.
³ Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson, MS 39217-0510, USA.

Abstract

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.

Keywords: CORAL software; Monte Carlo method; QSAR; anticancer activity; nanoparticle; quasi-SMILES.

Grants and funding

A.A.T. and A.P.T. would like to thank the EC project LIFE-CONCERT contract (LIFE17 GIE/IT/000461) for financial support; D.L. and J.L. would like to thank the National Science Foundation (NSF-CREST HRD-1547754) for financial support.