Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatment
Abstract Hepatitis B virus (HBV) poses a significant global health challenge, potentially leading to severe liver conditions, with currently limited effective treatment options available. Xiao-Chai-Hu-Tang (XCHT), a well-known Traditional Chinese Medicine (TCM) prescription, shows promise in clinica...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-11-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-024-76567-8 |
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| _version_ | 1850196029647880192 |
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| author | Xinyu Song Jinlu Zhu Fengzhi Sun Nonghan Wang Xiao Qiu Qingjun Zhu Jianhong Qi Xiaolong Wang |
| author_facet | Xinyu Song Jinlu Zhu Fengzhi Sun Nonghan Wang Xiao Qiu Qingjun Zhu Jianhong Qi Xiaolong Wang |
| author_sort | Xinyu Song |
| collection | DOAJ |
| description | Abstract Hepatitis B virus (HBV) poses a significant global health challenge, potentially leading to severe liver conditions, with currently limited effective treatment options available. Xiao-Chai-Hu-Tang (XCHT), a well-known Traditional Chinese Medicine (TCM) prescription, shows promise in clinical trials for treating HBV. Therefore, screening the complex components of XCHT, identifying the active compounds, and closely exploring the targets associated with hepatitis B may constitute an effective strategy for the development of new therapeutic drugs for the treatment of this disease. A systematic pharmacology and GEO chip analysis identified key targets and pathways for hepatitis B treatment and effective ingredients. Molecular docking and molecular dynamics simulation techniques were used to explore the affinity and stability of active compounds with core targets, while assessing the druggability and safety of the active compounds. The therapeutic effect of the active compound protoporphyrin in XCHT on hepatitis B were mediated through key targets such as AKT1, MAPK1, and LCK, as well as key signaling pathways like PI3K-Akt signaling pathway and Ras signaling pathway. Protoporphyrin effectively bond to active pockets of core targets and demonstrated favorable druggability and a high safety threshold. The study provided valuable insights into the development of effective treatments for hepatitis B. |
| format | Article |
| id | doaj-art-38f8f5881f6545dcbe2bd5d33af03d48 |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-38f8f5881f6545dcbe2bd5d33af03d482025-08-20T02:13:35ZengNature PortfolioScientific Reports2045-23222024-11-0114111610.1038/s41598-024-76567-8Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatmentXinyu Song0Jinlu Zhu1Fengzhi Sun2Nonghan Wang3Xiao Qiu4Qingjun Zhu5Jianhong Qi6Xiaolong Wang7Shandong University of Traditional Chinese MedicineShandong University of Traditional Chinese MedicineShandong Provincial Maternal and Child Health Care Hospital Affiliated to Qingdao UniversityShandong University of Traditional Chinese MedicineShandong University of Traditional Chinese MedicineShandong University of Traditional Chinese MedicineDepartment of Pharmaceutics, China Pharmaceutical UniversityShandong University of Traditional Chinese MedicineAbstract Hepatitis B virus (HBV) poses a significant global health challenge, potentially leading to severe liver conditions, with currently limited effective treatment options available. Xiao-Chai-Hu-Tang (XCHT), a well-known Traditional Chinese Medicine (TCM) prescription, shows promise in clinical trials for treating HBV. Therefore, screening the complex components of XCHT, identifying the active compounds, and closely exploring the targets associated with hepatitis B may constitute an effective strategy for the development of new therapeutic drugs for the treatment of this disease. A systematic pharmacology and GEO chip analysis identified key targets and pathways for hepatitis B treatment and effective ingredients. Molecular docking and molecular dynamics simulation techniques were used to explore the affinity and stability of active compounds with core targets, while assessing the druggability and safety of the active compounds. The therapeutic effect of the active compound protoporphyrin in XCHT on hepatitis B were mediated through key targets such as AKT1, MAPK1, and LCK, as well as key signaling pathways like PI3K-Akt signaling pathway and Ras signaling pathway. Protoporphyrin effectively bond to active pockets of core targets and demonstrated favorable druggability and a high safety threshold. The study provided valuable insights into the development of effective treatments for hepatitis B.https://doi.org/10.1038/s41598-024-76567-8Hepatitis BProtoporphyrinSystem pharmacologyMolecular docking |
| spellingShingle | Xinyu Song Jinlu Zhu Fengzhi Sun Nonghan Wang Xiao Qiu Qingjun Zhu Jianhong Qi Xiaolong Wang Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatment Scientific Reports Hepatitis B Protoporphyrin System pharmacology Molecular docking |
| title | Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatment |
| title_full | Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatment |
| title_fullStr | Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatment |
| title_full_unstemmed | Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatment |
| title_short | Target-centric analysis of hepatitis B: identifying key molecules and pathways for treatment |
| title_sort | target centric analysis of hepatitis b identifying key molecules and pathways for treatment |
| topic | Hepatitis B Protoporphyrin System pharmacology Molecular docking |
| url | https://doi.org/10.1038/s41598-024-76567-8 |
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