| 秋水仙碱位点抑制剂的结构特征研究 |
| 投稿时间：2007-09-07 点此下载全文 |
| 引用本文：李耀武,周有骏,朱驹,郑灿辉,陈军,唐辉,栗亚男.秋水仙碱位点抑制剂的结构特征研究[J].药学实践杂志,2007,(6):372~375 |
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| 中文摘要:目的:寻找秋水仙碱结合位点抑制剂的结构特征。方法:将对接得到的8种不同结构抑制剂的结合构象进行叠合匹配,并结合已有的SAR结论来探讨。结果:整个结构由两个疏水基团A、B以及之间的桥链部分组成,但是在空间上A和B必须处于桥链的同侧。A基团的体积以及氢键受体基团的存在对活性有较大影响,B需为平面环且宜连接极性基团以增强结合,而桥链部分可以为1-4个长度的原子但以sp2杂化类型最佳。结论:研究得出的结构特征为设计新的秋水仙碱位点抑制剂提供了直观、简便的参考。 |
| 中文关键词:微管 秋水仙碱 药效团 分子对接 |
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| Study on the structural features of colchicine-site inhibitors |
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| Abstract:Objective:To determine the structural features of a set of diverse colchicines-site inhibitors.Methods:The features were revealed by matching the binding conformations generated from docking studies of eight inhibitors,and combined with the available SAR results.Results: The feature is represented as two hydrophobic groups（A and B） and a bridge linked between them,but A and B should be in the same side of the bridge.The volume size and the existence of hydrogen-bond acceptor of group A may have some influence on binding.Group B should be a hydrophobic planar ring,and polar functional group is advantageous.The bridge part could accept 1-4 atoms,but the Sp2 hybrid is welcome.Conclusion:this result may provide useful insights for the design of novel Colchicine-site inhibitors. |
| keywords:microtubule colchicine pharmacophor molecular docking |
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