| 苯甲酰脲类抗肿瘤β微管蛋白抑制剂药效团模型的构建与应用 |
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| 引用本文： | 高丽梅,张胜华,易红,蒋建东,宋丹青.苯甲酰脲类抗肿瘤β微管蛋白抑制剂药效团模型的构建与应用[J].药学学报,2010,45(4):462-466. |
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| 作者姓名： | 高丽梅 张胜华 易红 蒋建东 宋丹青 |
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| 作者单位： | (中国医学科学院、北京协和医学院医药生物技术研究所, 北京 100050) |
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| 基金项目： | 国家自然科学基金资助项目(30371673); “重大新药创制”科技重大专项资助项目(2009ZX09301-003) |
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| 摘 要： | 采用Catalyst软件包, 选择抗急性淋巴白血病细胞系活性相差较大的2种结构类型的17个苯甲酰脲类β微管蛋白抑制剂化合物作为训练集, 经构象分析, 构建出最佳药效团模型, 该模型含有2个疏水中心 (HP) 和2个氢键受体 (HBA), 具有良好的活性预测能力 (RMS = 0.43, Correl = 0.98, Weight = 2.06, Config = 15.97), 有利于设计和改造具有新型结构的β微管蛋白抑制剂。
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| 关 键 词： | 计算机辅助药物设计 β微管蛋白抑制剂 药效团模型 |
Construction and application of pharmacophore model of benzoylurea derivatives as β-tubulin inhibitors |
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| GAO Li-mei,ZHANG Sheng-hua,YI Hong,JIANG Jian-dong,SONG Dan-qing.Construction and application of pharmacophore model of benzoylurea derivatives as β-tubulin inhibitors[J].Acta Pharmaceutica Sinica,2010,45(4):462-466. |
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| Authors: | GAO Li-mei ZHANG Sheng-hua YI Hong JIANG Jian-dong SONG Dan-qing |
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| Institution: | GAO Li-mei,ZHANG Sheng-hua,YI Hong,JIANG Jian-dong,SONG Dan-qing (Institute of Medicinal Biotechnology,Chinese Academy of Medical Sciences & Beijing Union Medical College,Beijing 100050,China) |
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| Abstract: | Ten pharmacophore models of β-tubulin inhibitors were established from the training set of seventeen β-tubulin inhibitors (two categories) with comformer analysis by using the Catalyst software. The optimal pharmacophore model with two hydrophobic units and two hydrogen bond acceptor units were confirmed (RMS = 0.43, Correl = 0.98, Weight = 2.06, Config = 15.97). This pharmacophore model is able to predict the activity of known β-tubulin inhibitors and can be further used to identify structurally diverse compounds with higher activity. |
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| Keywords: | CADD &beta -tubulin inhibitor pharmacophore model |
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