| PDK1的吲哚酮类抑制剂定量构效关系研究 |
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| 引用本文： | 李焕,牛静,吕庆章,李小娟,王珂芳. PDK1的吲哚酮类抑制剂定量构效关系研究[J]. 化学研究与应用, 2010, 22(3) |
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| 作者姓名： | 李焕 牛静 吕庆章 李小娟 王珂芳 |
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| 作者单位： | 1. 河南师范大学化学与环境科学学院,河南,新乡,453007
2. 黄淮学院化学化工系,河南,驻马店,463000 |
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| 基金项目： | 河南省杰出青年科学基金 |
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| 摘 要： | 3'磷酸肌醇依赖的激酶1(3'-phosphoinositide-dependent kinase1,PDK1)是--个63kDa的丝氨酸/苏氨酸(Ser/Thr)蛋白酶,它是Akt1的上游活化激酶~([1,2]).PDK1可在磷酸化的Akt1的Thr308位点使Akt1的活性增加30倍以上.但这种活化以依赖PIP3或PIP2的方式完成,PDK1也就因此而得名~([3]).
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| 关 键 词： | 3'磷酸肌醇依赖的激酶1 人工神经网络 定量构效关系 偏最小二乘法 混沌遗传神经网络算法 |
Quantitative structure-activity relationship study on indolinone inhibitors of PDK1 |
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| LI Huan,NIU Jing,LV Qing-Zhang,LI Xiao-Juan,WANG Ke-Fang. Quantitative structure-activity relationship study on indolinone inhibitors of PDK1[J]. Chemical Research and Application, 2010, 22(3) |
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| Authors: | LI Huan NIU Jing LV Qing-Zhang LI Xiao-Juan WANG Ke-Fang |
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| Abstract: | 70 indolinone inhibitors of PDK1 are calculated to guide obtaining the higher biological activity of quinolone compounds' design and synthesis. Quantitative structure-activity relationship study has been approached on the basis of structure and quantum chemical parameters by using partial least squares, exhaustion linear regression analysis and chaotic genetic artificial neural network. According to the models, how these parameters affect the activity of the inhibitors of PDK1 is discussed in detail. The results show that the activity of indolinone inhibitors of PDK1 will increase when these compounds have larger nuclear energy, ploarizability, ovality and lower volume, molecular topological index. The QSAR results can provide a theoretical reference for the pharmaceutical synthesis. |
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| Keywords: | PDK1 ANN QSAR partial least squares analysis chaotic genetic artificial neural network |
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