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Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory
Higher lipophilicity facilitates the passage of a substance across lipid cell membranes, the blood–brain barrier and protein binding, and may also indicate its toxicity. We proposed eight methods for predicting the lipophilicity of the 22 most commonly used organophosphate pesticides. In this work,...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9228327/ https://www.ncbi.nlm.nih.gov/pubmed/35736339 http://dx.doi.org/10.3390/membranes12060632 |
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author | Magomedov, Kurban E. Zeynalov, Ruslan Z. Suleymanov, Sagim I. Tataeva, Sarizhat D. Magomedova, Viktoriya S. |
author_facet | Magomedov, Kurban E. Zeynalov, Ruslan Z. Suleymanov, Sagim I. Tataeva, Sarizhat D. Magomedova, Viktoriya S. |
author_sort | Magomedov, Kurban E. |
collection | PubMed |
description | Higher lipophilicity facilitates the passage of a substance across lipid cell membranes, the blood–brain barrier and protein binding, and may also indicate its toxicity. We proposed eight methods for predicting the lipophilicity of the 22 most commonly used organophosphate pesticides. In this work, to determine the lipophilicity and thermodynamic parameters of the solvation of pesticides, we used methods of density functional theory with various basis sets, as well as modern Grimm methods. The prediction models were evaluated and compared against eight performance statistics, as well as time and RAM used in the calculation. The results show that the PBE-SVP method provided the best of the proposed predictive capabilities. In addition, this method consumes relatively less CPU and RAM resources. These methods make it possible to reliably predict the ability of pesticide molecules to penetrate cell membranes and have a negative effect on cells and the organism as a whole. |
format | Online Article Text |
id | pubmed-9228327 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-92283272022-06-25 Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory Magomedov, Kurban E. Zeynalov, Ruslan Z. Suleymanov, Sagim I. Tataeva, Sarizhat D. Magomedova, Viktoriya S. Membranes (Basel) Article Higher lipophilicity facilitates the passage of a substance across lipid cell membranes, the blood–brain barrier and protein binding, and may also indicate its toxicity. We proposed eight methods for predicting the lipophilicity of the 22 most commonly used organophosphate pesticides. In this work, to determine the lipophilicity and thermodynamic parameters of the solvation of pesticides, we used methods of density functional theory with various basis sets, as well as modern Grimm methods. The prediction models were evaluated and compared against eight performance statistics, as well as time and RAM used in the calculation. The results show that the PBE-SVP method provided the best of the proposed predictive capabilities. In addition, this method consumes relatively less CPU and RAM resources. These methods make it possible to reliably predict the ability of pesticide molecules to penetrate cell membranes and have a negative effect on cells and the organism as a whole. MDPI 2022-06-19 /pmc/articles/PMC9228327/ /pubmed/35736339 http://dx.doi.org/10.3390/membranes12060632 Text en © 2022 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 Magomedov, Kurban E. Zeynalov, Ruslan Z. Suleymanov, Sagim I. Tataeva, Sarizhat D. Magomedova, Viktoriya S. Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory |
title | Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory |
title_full | Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory |
title_fullStr | Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory |
title_full_unstemmed | Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory |
title_short | Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory |
title_sort | calculation of lipophilicity of organophosphate pesticides using density functional theory |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9228327/ https://www.ncbi.nlm.nih.gov/pubmed/35736339 http://dx.doi.org/10.3390/membranes12060632 |
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