| 雪卡毒素毒性机理的分子对接及分子动力学研究 |
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| 引用本文： | 郑杰,赵斌,闫鸿鹏,张焜,张大鹏,赵肃清.雪卡毒素毒性机理的分子对接及分子动力学研究[J].化学学报,2011,69(17):2026-2030. |
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| 作者姓名： | 郑杰 赵斌 闫鸿鹏 张焜 张大鹏 赵肃清 |
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| 作者单位： | 1. 广东工业大学轻工化工学院,广州,510006
2. 广州医学院,广州,510182 |
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| 基金项目： | 国家自然科学基金(Nos.20872020,20672023); 广东省自然科学基金(No.8251009001000005)资助项目 |
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| 摘 要： | 采用分子对接和分子动力学方法,研究了雪卡毒素与其毒性作用靶点之一钠通道的结合模式,并与钠通道阻滞剂奎尼丁比较.研究结果表明,雪卡毒素、奎尼丁与钠通道作用方式有所不同.分子动力学模拟表明,对接受体-配体复合物体系在2.5 ns的模拟过程中稳定.奎尼丁在钠通道中央与GLU1784,THR1858各形成1个稳定氢键,吡啶环与...
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| 关 键 词： | 分子对接 分子动力学 雪卡毒素 钠通道 毒性机制 |
Molecular Docking and Molecular Dynamics Simulation Studies of Toxicity Mechanism of Ciguatoxin |
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| Zheng,Jiea Zhao,Bina Yan,Hongpenga Zhang,Kuna Zhang,Dapengb Zhao,Suqing,a.Molecular Docking and Molecular Dynamics Simulation Studies of Toxicity Mechanism of Ciguatoxin[J].Acta Chimica Sinica,2011,69(17):2026-2030. |
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| Authors: | Zheng Jiea Zhao Bina Yan Hongpenga Zhang Kuna Zhang Dapengb Zhao Suqing a |
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| Institution: | Zheng,Jiea Zhao,Bina Yan,Hongpenga Zhang,Kuna Zhang,Dapengb Zhao,Suqing,a(a Faculty of Chemical Engineering and Light Industry,Guangdong University of Technology,Guangzhou 510006)(b Guangzhou Medical University,Guangzhou 510182) |
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| Abstract: | Binding modes between CTX(Ciguatoxin) and sodium channel,which is one of the targets about CTX toxic effects,were simulated through molecular docking and dynamics method,compared with Quinidine.The docking results indicated that CTX and Quinidine shared different binding modes to sodium channel.The ligand-receptor complexes obtained by molecular docking are stable during 2.5 ns molecular dynamics simulation.Quinidine is tightly held to sodium channel centeral residues of GLU1784 and THR1858 with one hydroge... |
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| Keywords: | molecular docking molecular dynamics ciguatoxin sodium channel protein mechanism of toxicity |
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