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A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives
In this investigation, we aimed to address the pressing challenge of treating osteosarcoma, a prevalent and difficult-to-treat form of cancer. To achieve this, we developed a quantitative structure-activity relationship (QSAR) model focused on a specific class of compounds called 2-Phenyl-3-(pyridin...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10565811/ https://www.ncbi.nlm.nih.gov/pubmed/37829302 http://dx.doi.org/10.3389/fphar.2023.1263933 |
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author | Wu, Leilei Chen, Yonglin Duan, Kangying |
author_facet | Wu, Leilei Chen, Yonglin Duan, Kangying |
author_sort | Wu, Leilei |
collection | PubMed |
description | In this investigation, we aimed to address the pressing challenge of treating osteosarcoma, a prevalent and difficult-to-treat form of cancer. To achieve this, we developed a quantitative structure-activity relationship (QSAR) model focused on a specific class of compounds called 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives. A set of 39 compounds was thoroughly examined, with 31 compounds assigned to the training set and 8 compounds allocated to the test set randomly. The goal was to predict the IC(50) value of these compounds accurately. To optimize the compounds and construct predictive models, we employed a heuristic method of the CODESSA program. In addition to a linear model using four carefully selected descriptors, we also developed a nonlinear model using the gene expression programming method. The heuristic method resulted in correlation coefficients (R (2)) of 0.603, 0.482, and 0.107 for R(2) (cv) and S(2), respectively. On the other hand, the gene expression programming method achieved higher R (2) and S(2) values of 0.839 and 0.037 in the training set, and 0.760 and 0.157 in the test set, respectively. Both methods demonstrated excellent predictive performance, but the gene expression programming method exhibited greater consistency with experimental values. The successful nonlinear model generated through gene expression programming shows promising potential for designing targeted drugs to combat osteosarcoma effectively. This approach offers a valuable tool for optimizing compound selection and guiding future drug discovery efforts in the battle against osteosarcoma. |
format | Online Article Text |
id | pubmed-10565811 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-105658112023-10-12 A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives Wu, Leilei Chen, Yonglin Duan, Kangying Front Pharmacol Pharmacology In this investigation, we aimed to address the pressing challenge of treating osteosarcoma, a prevalent and difficult-to-treat form of cancer. To achieve this, we developed a quantitative structure-activity relationship (QSAR) model focused on a specific class of compounds called 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives. A set of 39 compounds was thoroughly examined, with 31 compounds assigned to the training set and 8 compounds allocated to the test set randomly. The goal was to predict the IC(50) value of these compounds accurately. To optimize the compounds and construct predictive models, we employed a heuristic method of the CODESSA program. In addition to a linear model using four carefully selected descriptors, we also developed a nonlinear model using the gene expression programming method. The heuristic method resulted in correlation coefficients (R (2)) of 0.603, 0.482, and 0.107 for R(2) (cv) and S(2), respectively. On the other hand, the gene expression programming method achieved higher R (2) and S(2) values of 0.839 and 0.037 in the training set, and 0.760 and 0.157 in the test set, respectively. Both methods demonstrated excellent predictive performance, but the gene expression programming method exhibited greater consistency with experimental values. The successful nonlinear model generated through gene expression programming shows promising potential for designing targeted drugs to combat osteosarcoma effectively. This approach offers a valuable tool for optimizing compound selection and guiding future drug discovery efforts in the battle against osteosarcoma. Frontiers Media S.A. 2023-09-27 /pmc/articles/PMC10565811/ /pubmed/37829302 http://dx.doi.org/10.3389/fphar.2023.1263933 Text en Copyright © 2023 Wu, Chen and Duan. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Pharmacology Wu, Leilei Chen, Yonglin Duan, Kangying A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives |
title | A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives |
title_full | A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives |
title_fullStr | A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives |
title_full_unstemmed | A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives |
title_short | A novel non-linear approach for establishing a QSAR model of a class of 2-Phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives |
title_sort | novel non-linear approach for establishing a qsar model of a class of 2-phenyl-3-(pyridin-2-yl) thiazolidin-4-one derivatives |
topic | Pharmacology |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10565811/ https://www.ncbi.nlm.nih.gov/pubmed/37829302 http://dx.doi.org/10.3389/fphar.2023.1263933 |
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