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Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach

Drug-induced nephrotoxicity remains a common problem after exposure to medications and diagnostic agents, which may be heightened in the kidney microenvironment and deteriorate kidney function. In this study, the toxic effects of fourteen marked drugs with the individual chemical structure were eval...

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Autores principales: Huang, Hung-Jin, Lee, Yu-Hsuan, Chou, Chu-Lin, Zheng, Cai-Mei, Chiu, Hui-Wen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9052077/
https://www.ncbi.nlm.nih.gov/pubmed/35521549
http://dx.doi.org/10.1016/j.csbj.2022.04.013
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author Huang, Hung-Jin
Lee, Yu-Hsuan
Chou, Chu-Lin
Zheng, Cai-Mei
Chiu, Hui-Wen
author_facet Huang, Hung-Jin
Lee, Yu-Hsuan
Chou, Chu-Lin
Zheng, Cai-Mei
Chiu, Hui-Wen
author_sort Huang, Hung-Jin
collection PubMed
description Drug-induced nephrotoxicity remains a common problem after exposure to medications and diagnostic agents, which may be heightened in the kidney microenvironment and deteriorate kidney function. In this study, the toxic effects of fourteen marked drugs with the individual chemical structure were evaluated in kidney cells. The quantitative structure–activity relationship (QSAR) approach was employed to investigate the potential structural descriptors of each drug-related to their toxic effects. The most reasonable equation of the QSAR model displayed that the estimated regression coefficients such as the number of ring assemblies, three-membered rings, and six-membered rings were strongly related to toxic effects on renal cells. Meanwhile, the chemical properties of the tested compounds including carbon atoms, bridge bonds, H-bond donors, negative atoms, and rotatable bonds were favored properties and promote the toxic effects on renal cells. Particularly, more numbers of rotatable bonds were positively correlated with strong toxic effects that displayed on the most toxic compound. The useful information discovered from our regression QSAR models may help to identify potential hazardous moiety to avoid nephrotoxicity in renal preventive medicine.
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spelling pubmed-90520772022-05-04 Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach Huang, Hung-Jin Lee, Yu-Hsuan Chou, Chu-Lin Zheng, Cai-Mei Chiu, Hui-Wen Comput Struct Biotechnol J Research Article Drug-induced nephrotoxicity remains a common problem after exposure to medications and diagnostic agents, which may be heightened in the kidney microenvironment and deteriorate kidney function. In this study, the toxic effects of fourteen marked drugs with the individual chemical structure were evaluated in kidney cells. The quantitative structure–activity relationship (QSAR) approach was employed to investigate the potential structural descriptors of each drug-related to their toxic effects. The most reasonable equation of the QSAR model displayed that the estimated regression coefficients such as the number of ring assemblies, three-membered rings, and six-membered rings were strongly related to toxic effects on renal cells. Meanwhile, the chemical properties of the tested compounds including carbon atoms, bridge bonds, H-bond donors, negative atoms, and rotatable bonds were favored properties and promote the toxic effects on renal cells. Particularly, more numbers of rotatable bonds were positively correlated with strong toxic effects that displayed on the most toxic compound. The useful information discovered from our regression QSAR models may help to identify potential hazardous moiety to avoid nephrotoxicity in renal preventive medicine. Research Network of Computational and Structural Biotechnology 2022-04-15 /pmc/articles/PMC9052077/ /pubmed/35521549 http://dx.doi.org/10.1016/j.csbj.2022.04.013 Text en © 2022 The Authors https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Research Article
Huang, Hung-Jin
Lee, Yu-Hsuan
Chou, Chu-Lin
Zheng, Cai-Mei
Chiu, Hui-Wen
Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach
title Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach
title_full Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach
title_fullStr Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach
title_full_unstemmed Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach
title_short Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach
title_sort investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via qsar approach
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9052077/
https://www.ncbi.nlm.nih.gov/pubmed/35521549
http://dx.doi.org/10.1016/j.csbj.2022.04.013
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