Cargando…

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

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 appr...

Descripción completa

Detalles Bibliográficos
Autores principales: Toropov, Andrey A., Toropova, Alla P., Leszczynska, Danuta, Leszczynski, Jerzy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10304945/
https://www.ncbi.nlm.nih.gov/pubmed/37368282
http://dx.doi.org/10.3390/nano13121852
_version_ 1785065619448659968
author Toropov, Andrey A.
Toropova, Alla P.
Leszczynska, Danuta
Leszczynski, Jerzy
author_facet Toropov, Andrey A.
Toropova, Alla P.
Leszczynska, Danuta
Leszczynski, Jerzy
author_sort Toropov, Andrey A.
collection PubMed
description 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.
format Online
Article
Text
id pubmed-10304945
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-103049452023-06-29 Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach Toropov, Andrey A. Toropova, Alla P. Leszczynska, Danuta Leszczynski, Jerzy Nanomaterials (Basel) Article 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. MDPI 2023-06-13 /pmc/articles/PMC10304945/ /pubmed/37368282 http://dx.doi.org/10.3390/nano13121852 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Toropov, Andrey A.
Toropova, Alla P.
Leszczynska, Danuta
Leszczynski, Jerzy
Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
title Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
title_full Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
title_fullStr Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
title_full_unstemmed Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
title_short Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
title_sort development of self-consistency models of anticancer activity of nanoparticles under different experimental conditions using quasi-smiles approach
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10304945/
https://www.ncbi.nlm.nih.gov/pubmed/37368282
http://dx.doi.org/10.3390/nano13121852
work_keys_str_mv AT toropovandreya developmentofselfconsistencymodelsofanticanceractivityofnanoparticlesunderdifferentexperimentalconditionsusingquasismilesapproach
AT toropovaallap developmentofselfconsistencymodelsofanticanceractivityofnanoparticlesunderdifferentexperimentalconditionsusingquasismilesapproach
AT leszczynskadanuta developmentofselfconsistencymodelsofanticanceractivityofnanoparticlesunderdifferentexperimentalconditionsusingquasismilesapproach
AT leszczynskijerzy developmentofselfconsistencymodelsofanticanceractivityofnanoparticlesunderdifferentexperimentalconditionsusingquasismilesapproach