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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MDPI AG
2023-02-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/4/4221 |
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| author | Bin Liu Xiaoli Fu Yuhui Du Zichen Feng Xiaoxue Liu Zhiyuan Li Fangfang Yu Guoyu Zhou Yue Ba |
| author_facet | Bin Liu Xiaoli Fu Yuhui Du Zichen Feng Xiaoxue Liu Zhiyuan Li Fangfang Yu Guoyu Zhou Yue Ba |
| author_sort | Bin Liu |
| collection | DOAJ |
| 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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| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-11T08:39:56Z |
| publishDate | 2023-02-01 |
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| series | International Journal of Molecular Sciences |
| spelling | doaj.art-94c5dd1b620b4f59b5116e1e7c17a9f12023-11-16T21:11:13ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-02-01244422110.3390/ijms24044221In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against FluorosisBin Liu0Xiaoli Fu1Yuhui Du2Zichen Feng3Xiaoxue Liu4Zhiyuan Li5Fangfang Yu6Guoyu Zhou7Yue Ba8Department of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaDepartment of Environmental Health, School of Public Health, Zhengzhou University, Zhengzhou 450001, ChinaFluorosis 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.https://www.mdpi.com/1422-0067/24/4/4221ferroptosisfluorosismolecular dockingmolecular dynamics simulationtherapeutic drugs |
| spellingShingle | Bin Liu Xiaoli Fu Yuhui Du Zichen Feng Xiaoxue Liu Zhiyuan Li Fangfang Yu Guoyu Zhou Yue Ba In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis International Journal of Molecular Sciences ferroptosis fluorosis molecular docking molecular dynamics simulation therapeutic drugs |
| 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 | ferroptosis fluorosis molecular docking molecular dynamics simulation therapeutic drugs |
| url | https://www.mdpi.com/1422-0067/24/4/4221 |
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