基于分子对接技术探讨赤芍治疗胆汁淤积型肝炎作用机制的研究
目的：利用分子对接技术,探讨赤芍中的芍药苷、芍药内酯苷、丹皮酚等4种有效成分分别与法尼酯衍生物X受体（farnesoid X receptor,FXR）的相互作用。方法：采用Autodock 4.2软件进行分子对接。结果：得出芍药苷、芍药内酯苷、丹皮酚等与FXR蛋白1号位点和2号位点以及FXRα蛋白的结合结果。芍药苷、芍药内酯苷、丹皮酚与FXRα蛋白结合的自由能分别为-13.44、-21.77、-16.45 k J/mol,与FXR蛋白1号位点的自由能分别为-18.21、-48.60、-49.52 k J/mol,与FXR蛋白2号位点的自由能分别为-15.32、-24.70、-18.59 k...
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| Published in | 中国医院用药评价与分析 Vol. 16; no. 11; pp. 1456 - 1460 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | Chinese |
| Published |
成都中医药大学药学院，四川成都 611137
2016
解放军第302医院药学部，北京 100039%成都中医药大学药学院,四川成都,611137%解放军第302医院药学部,北京,100039 |
| Subjects | |
| Online Access | Get full text |
| ISSN | 1672-2124 |
| DOI | 10.14009/j.issn.1672-2124.2016.11.004 |
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| Abstract | 目的：利用分子对接技术,探讨赤芍中的芍药苷、芍药内酯苷、丹皮酚等4种有效成分分别与法尼酯衍生物X受体（farnesoid X receptor,FXR）的相互作用。方法：采用Autodock 4.2软件进行分子对接。结果：得出芍药苷、芍药内酯苷、丹皮酚等与FXR蛋白1号位点和2号位点以及FXRα蛋白的结合结果。芍药苷、芍药内酯苷、丹皮酚与FXRα蛋白结合的自由能分别为-13.44、-21.77、-16.45 k J/mol,与FXR蛋白1号位点的自由能分别为-18.21、-48.60、-49.52 k J/mol,与FXR蛋白2号位点的自由能分别为-15.32、-24.70、-18.59 k J/mol。结论：芍药苷、芍药内酯苷、丹皮酚与FXR蛋白具有较小的自由能,即结合作用较强。提示赤芍治疗胆汁淤积型肝炎的作用机制可能为其主要成分与FXR受体蛋白具有较强结合作用,引起FXR调节其相应靶基因的表达,从而调控胆汁酸的合成和代谢以达到保肝利胆的作用,为进一步研究赤芍治疗胆汁淤积型肝炎的分子机制提供了理论参考。 |
|---|---|
| AbstractList | 目的：利用分子对接技术,探讨赤芍中的芍药苷、芍药内酯苷、丹皮酚等4种有效成分分别与法尼酯衍生物X受体（farnesoid X receptor,FXR）的相互作用。方法：采用Autodock 4.2软件进行分子对接。结果：得出芍药苷、芍药内酯苷、丹皮酚等与FXR蛋白1号位点和2号位点以及FXRα蛋白的结合结果。芍药苷、芍药内酯苷、丹皮酚与FXRα蛋白结合的自由能分别为-13.44、-21.77、-16.45 k J/mol,与FXR蛋白1号位点的自由能分别为-18.21、-48.60、-49.52 k J/mol,与FXR蛋白2号位点的自由能分别为-15.32、-24.70、-18.59 k J/mol。结论：芍药苷、芍药内酯苷、丹皮酚与FXR蛋白具有较小的自由能,即结合作用较强。提示赤芍治疗胆汁淤积型肝炎的作用机制可能为其主要成分与FXR受体蛋白具有较强结合作用,引起FXR调节其相应靶基因的表达,从而调控胆汁酸的合成和代谢以达到保肝利胆的作用,为进一步研究赤芍治疗胆汁淤积型肝炎的分子机制提供了理论参考。 R932; 目的：利用分子对接技术，探讨赤芍中的芍药苷、芍药内酯苷、丹皮酚等4种有效成分分别与法尼酯衍生物 X受体（ farnesoid X receptor ，FXR）的相互作用。方法：采用Autodock 4.2软件进行分子对接。结果：得出芍药苷、芍药内酯苷、丹皮酚等与FXR蛋白1号位点和2号位点以及FXRα蛋白的结合结果。芍药苷、芍药内酯苷、丹皮酚与FXRα蛋白结合的自由能分别为－13.44、－21.77、－16.45 kJ／mol，与FXR蛋白1号位点的自由能分别为－18.21、－48.60、－49.52 kJ／mol，与FXR蛋白2号位点的自由能分别为－15.32、－24.70、－18.59 kJ／mol。结论：芍药苷、芍药内酯苷、丹皮酚与FXR蛋白具有较小的自由能，即结合作用较强。提示赤芍治疗胆汁淤积型肝炎的作用机制可能为其主要成分与 FXR受体蛋白具有较强结合作用，引起FXR调节其相应靶基因的表达，从而调控胆汁酸的合成和代谢以达到保肝利胆的作用，为进一步研究赤芍治疗胆汁淤积型肝炎的分子机制提供了理论参考。 |
| Abstract_FL | OBJECTIVE:To probe into the interactions of the main active ingredients in Radix paeoniae rubra as paeoniflorin , albiflorin , paeonol and farnesoid X receptor ( FXR) based on molecular docking technology .METHODS:Autodock 4.2 software was used for molecular docking .RESULTS: It was obtained that paeoniflorin , albiflorin and paeonal combined with FXR protein No .1 spot and No.2 spot and FXRαprotein.The free energy of paeoniflorin , albiflorin and paeonol and FXRαprotein binding were -13.44 kJ/mol, -21.77 kJ/mol and -16.45 kJ/mol;for FXR protein No.1 spot, the free energy were -18.21 kJ/mol, -48.60 kJ/mol and -49.52 kJ/mol;for FXR protein No.2 spot, the free energy were -15.32 kJ/mol, -24.70 kJ/mol and -18.59 kJ/mol.CONCLUSIONS: Paeoniflorin, albiflorin and paeonol and FXR protein have little free energy , which have strong binding .It is indicated that the mechanism of Radix paeoniae rubra in treatment of cholestatic hepatitis may be related to the strong binding of the main active ingredient paeoniflorin and FXR receptor protein , which can make FXR adjusts its corresponding expression of target genes so as to protect the liver by regulating the synthesis and metabolism of bile acid .This study provides a theoretical reference for the further study of TPG treatment with cholestatic hepatitis . |
| Author | 周厚琴 王建 李洋 黄银秋 张璐 陆小华 赵艳玲 |
| AuthorAffiliation | 成都中医药大学药学院,四川成都611137 解放军第302医院药学部,北京100039 |
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| Author_FL | LU Xiaohua HUANG Yinqiu ZHAO Yanling WANG Jian ZHOU Houqin LI Yang ZHANG Lu |
| Author_FL_xml | – sequence: 1 fullname: ZHOU Houqin – sequence: 2 fullname: WANG Jian – sequence: 3 fullname: LI Yang – sequence: 4 fullname: HUANG Yinqiu – sequence: 5 fullname: ZHANG Lu – sequence: 6 fullname: LU Xiaohua – sequence: 7 fullname: ZHAO Yanling |
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| DocumentTitleAlternate | Study on Mechanism of Radix Paeoniae Rubra in Treatment of Cholestatic Hepatitis Based on Molecular Docking Technology |
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| Keywords | 丹皮酚 FXR Paeoniflorin Albiflorin Paeonol 分子对接 芍药内酯苷 Molecular docking 芍药苷 |
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| Notes | OBJECTIVE： To probe into the interactions of the main active ingredients in Radix paeoniae rubra as paeoniflorin,albiflorin,paeonol and farnesoid X receptor（ FXR） based on molecular docking technology. METHODS：Autodock 4. 2 software was used for molecular docking. RESULTS： It was obtained that paeoniflorin,albiflorin and paeonal combined with FXR protein No. 1 spot and No. 2 spot and FXRα protein. The free energy of paeoniflorin,albiflorin and paeonol and FXRα protein binding were- 13. 44 k J / mol,- 21. 77 k J / mol and- 16. 45 k J / mol; for FXR protein No. 1 spot,the free energy were- 18. 21 k J / mol,- 48. 60 k J / mol and- 49. 52 k J / mol; for FXR protein No. 2spot,the free energy were- 15. 32 k J / mol,- 24. 70 k J / mol and- 18. 59 k J / mol. CONCLUSIONS： Paeoniflorin,albiflorin and paeonol and FXR protein have little free energy,which have strong binding. It is indicated that the mechanism of Radix paeoniae rubra in treatment of cholestatic hepatitis may be related to the strong binding of the main a |
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| PublicationTitle | 中国医院用药评价与分析 |
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| PublicationTitle_FL | Evaluation and Analysis of Drug-Use in Hospitals of China |
| PublicationYear | 2016 |
| Publisher | 成都中医药大学药学院，四川成都 611137 解放军第302医院药学部，北京 100039%成都中医药大学药学院,四川成都,611137%解放军第302医院药学部,北京,100039 |
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| Snippet | 目的：利用分子对接技术,探讨赤芍中的芍药苷、芍药内酯苷、丹皮酚等4种有效成分分别与法尼酯衍生物X受体（farnesoid X receptor,FXR）的相互作用。方法：采用Autodock... R932; 目的：利用分子对接技术，探讨赤芍中的芍药苷、芍药内酯苷、丹皮酚等4种有效成分分别与法尼酯衍生物 X受体（ farnesoid X receptor ，FXR）的相互作用。方法：采用Autodock... |
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| SubjectTerms | FXR 丹皮酚 分子对接 芍药内酯苷 芍药苷 |
| Title | 基于分子对接技术探讨赤芍治疗胆汁淤积型肝炎作用机制的研究 |
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