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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,...

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Autores principales: Magomedov, Kurban E., Zeynalov, Ruslan Z., Suleymanov, Sagim I., Tataeva, Sarizhat D., Magomedova, Viktoriya S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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.
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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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