| 酪氨酸蛋白激酶抑制剂:亚苄基丙二腈类衍生物定量构效关系的量子化学研究 |
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| 引用本文： | 吴洪,孙胜敏,戴柏青.酪氨酸蛋白激酶抑制剂:亚苄基丙二腈类衍生物定量构效关系的量子化学研究[J].分子科学学报,2006,22(4):280-285. |
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| 作者姓名： | 吴洪 孙胜敏 戴柏青 |
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| 作者单位： | 1. 福建泉州师范学院生化学院化学系,福建,泉州,362000
2. 哈尔滨师范大学理化学院化学系,黑龙江,哈尔滨,150080 |
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| 摘 要： | 用量子化学从头算方法,对亚苄丙二腈衍生物的定量构效关系(QSAR)进行了研究,结果显示:指示变量I,偶极矩Dipole和最低空轨道的能量ELUMO对亚苄丙二腈衍生物的抑制活性有很大影响,回归分析得到了相关性好的相关模型(R=0.95).I=0时,亚苄基丙二腈类衍生物的抑制作用由其化学反应性决定;I=1时其抑制作用由其静电性决定.
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| 关 键 词： | 从头算 定量构效关系 酪氨酸蛋白激酶抑制剂 亚苄基丙二腈类衍生物 |
| 文章编号： | 1000-9035(2006)04-0280-06 |
| 收稿时间： | 01 27 2006 12:00AM |
| 修稿时间： | 2006年1月27日 |
Quantum-chemical studies on quantitative structure-activity relationship of tyrosine protein kinase inhibitors |
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| WU Hong,SUN Sheng-min,DAI Bai-qing.Quantum-chemical studies on quantitative structure-activity relationship of tyrosine protein kinase inhibitors[J].Journal of Molecular Science,2006,22(4):280-285. |
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| Authors: | WU Hong SUN Sheng-min DAI Bai-qing |
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| Institution: | 1. Department of Chemistry,Quanzhou Normal College,Quanzhou 362000,Chna; 2. Department of Chemistry, Harbin Normal University, Harbin 150080, China |
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| Abstract: | Quantitative structure-activity relationships(QSAR) of bezylidenmalononitrile derivatives were studied by ab initio calculations.The results indicated that I(indicator variable),dipole moment,and E_(LUMO) show a great influence on the activities of tyrosine protein kinase(PTK),and a good correlation equation(R=0.95)was given by the method of multiple regression.For I=0,the inhibition activity of bezylidenmalononitrile derivatives is determined by its chemical reactivity,While for I=1,it is determined by its electrostatic character. |
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| Keywords: | ab initio QSAR tyrosine protein kinase(PTK) inhibitors |
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