粟米草中抑制TNF-α活性成分的虚拟筛选研究 |
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引用本文: | 刘可越,刘海军,曲伟红,邹恒,陈剑,韩立坤,张铁军.粟米草中抑制TNF-α活性成分的虚拟筛选研究[J].安徽农业科学,2009,37(18):8474-8474. |
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作者姓名: | 刘可越 刘海军 曲伟红 邹恒 陈剑 韩立坤 张铁军 |
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作者单位: | 1. 九江学院基础医学院,江西九江,332000 2. 日本国熊本县立大学环境共生学部,日本熊本市,862-8502 3. 天津药物研究院,天津,300193 |
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基金项目: | 江西省自然科学基金,江西省教育厅青年基金 |
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摘 要: | 目的]利用虚拟筛选技术研究粟米草中抑制TNF-α活性成分。方法]采用计算机虚拟筛选手段,分子对接打分技术,研究粟米草中成分的三维结构同TNF-α受体的相互作用。结果]以TNF-α为靶标与粟米草中分离到的化合物进行分子对接,从中筛选到4种活性较好的化合物,分别为quercetin、kaemferol、rutin、β-sitosterol。结论]通过虚拟筛选技术寻找到粟米草中抑制TNF-α活性成分,为探索粟米草抗心律失常的有效成分提供理论和实验基础。
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关 键 词: | 粟米草 虚拟筛选 TNF-α 分子对接 |
Study on Virtual Screening of inhibiting TNF-α Active Constituent in Mullugo pentaphylla L. |
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Institution: | LIU Ke-yue et al (Medical College of Jiujiang University, Jiujiang, Jiangxi 332000) |
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Abstract: | Objective] The research aimed to study inhibiting TNF-α active constituent from Mullugo pentaphylla L.by virtual screening technology.Method] Molecular docking and computer virtual screeing technology were adopted to study the interactions of 3D structures of compounds from Mullugo pentaphylla L.and TNF-α receptors.Result] Four molecules were shown to be docking activity with TNF-α receptor.They are quercetin,kaemferol,rutin and β-sitosterol.Conclusion] The inhibiting TNF-α molecules from Mullugo pentaphylla L.was found by virtual screening method,which offers basis of theory and experiments for probing active compounds of anti-arrhythmia cordis from Mullugo pentaphylla L. |
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Keywords: | Mullugo pentaphylla L Virtual screening TNF-α Molecular docking |
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