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In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis

Fluorosis is a serious global public health problem. Interestingly, so far, there is no specific drug treatment for the treatment of fluorosis. In this paper, the potential mechanisms of 35 ferroptosis-related genes in U87 glial cells exposed to fluoride were explored by bioinformatics methods. Sign...

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Autores principales: Liu, Bin, Fu, Xiaoli, Du, Yuhui, Feng, Zichen, Liu, Xiaoxue, Li, Zhiyuan, Yu, Fangfang, Zhou, Guoyu, Ba, Yue
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9961266/
https://www.ncbi.nlm.nih.gov/pubmed/36835629
http://dx.doi.org/10.3390/ijms24044221
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author Liu, Bin
Fu, Xiaoli
Du, Yuhui
Feng, Zichen
Liu, Xiaoxue
Li, Zhiyuan
Yu, Fangfang
Zhou, Guoyu
Ba, Yue
author_facet Liu, Bin
Fu, Xiaoli
Du, Yuhui
Feng, Zichen
Liu, Xiaoxue
Li, Zhiyuan
Yu, Fangfang
Zhou, Guoyu
Ba, Yue
author_sort Liu, Bin
collection PubMed
description Fluorosis is a serious global public health problem. Interestingly, so far, there is no specific drug treatment for the treatment of fluorosis. In this paper, the potential mechanisms of 35 ferroptosis-related genes in U87 glial cells exposed to fluoride were explored by bioinformatics methods. Significantly, these genes are involved in oxidative stress, ferroptosis, and decanoate CoA ligase activity. Ten pivotal genes were found by the Maximal Clique Centrality (MCC) algorithm. Furthermore, according to the Connectivity Map (CMap) and the Comparative Toxicogenomics Database (CTD), 10 possible drugs for fluorosis were predicted and screened, and a drug target ferroptosis-related gene network was constructed. Molecular docking was used to study the interaction between small molecule compounds and target proteins. Molecular dynamics (MD) simulation results show that the structure of the Celestrol–HMOX1 composite is stable and the docking effect is the best. In general, Celastrol and LDN-193189 may target ferroptosis-related genes to alleviate the symptoms of fluorosis, which may be effective candidate drugs for the treatment of fluorosis.
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spelling pubmed-99612662023-02-26 In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis Liu, Bin Fu, Xiaoli Du, Yuhui Feng, Zichen Liu, Xiaoxue Li, Zhiyuan Yu, Fangfang Zhou, Guoyu Ba, Yue Int J Mol Sci Article Fluorosis is a serious global public health problem. Interestingly, so far, there is no specific drug treatment for the treatment of fluorosis. In this paper, the potential mechanisms of 35 ferroptosis-related genes in U87 glial cells exposed to fluoride were explored by bioinformatics methods. Significantly, these genes are involved in oxidative stress, ferroptosis, and decanoate CoA ligase activity. Ten pivotal genes were found by the Maximal Clique Centrality (MCC) algorithm. Furthermore, according to the Connectivity Map (CMap) and the Comparative Toxicogenomics Database (CTD), 10 possible drugs for fluorosis were predicted and screened, and a drug target ferroptosis-related gene network was constructed. Molecular docking was used to study the interaction between small molecule compounds and target proteins. Molecular dynamics (MD) simulation results show that the structure of the Celestrol–HMOX1 composite is stable and the docking effect is the best. In general, Celastrol and LDN-193189 may target ferroptosis-related genes to alleviate the symptoms of fluorosis, which may be effective candidate drugs for the treatment of fluorosis. MDPI 2023-02-20 /pmc/articles/PMC9961266/ /pubmed/36835629 http://dx.doi.org/10.3390/ijms24044221 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
Liu, Bin
Fu, Xiaoli
Du, Yuhui
Feng, Zichen
Liu, Xiaoxue
Li, Zhiyuan
Yu, Fangfang
Zhou, Guoyu
Ba, Yue
In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis
title In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis
title_full In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis
title_fullStr In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis
title_full_unstemmed In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis
title_short In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis
title_sort in silico analysis of ferroptosis-related genes and its implication in drug prediction against fluorosis
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9961266/
https://www.ncbi.nlm.nih.gov/pubmed/36835629
http://dx.doi.org/10.3390/ijms24044221
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