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.
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.
GAO Li-Mei, Zhang-Qing-Hua, Yi- Gong, Jiang-Jian-Dong, Song-Dan-Jing. Construction and application of pharmacophore model of benzoylurea derivatives as β-tubulin inhibitorsJ. 药学学报, 2010,45(4): 462-466.
Citation: GAO Li-Mei, Zhang-Qing-Hua, Yi- Gong, Jiang-Jian-Dong, Song-Dan-Jing. Construction and application of pharmacophore model of benzoylurea derivatives as β-tubulin inhibitorsJ. 药学学报, 2010,45(4): 462-466.

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

Construction and application of pharmacophore model of benzoylurea derivatives as β-tubulin inhibitors

  • 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) 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。

     

    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.

     

/

返回文章
返回