| 二氢叶酸还原酶抑制剂定量构效关系(QSAR)研究 |
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| 引用本文： | 孙胜敏,崔瑞海,戴柏青.二氢叶酸还原酶抑制剂定量构效关系(QSAR)研究[J].哈尔滨师范大学自然科学学报,2003,19(5):95-98. |
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| 作者姓名： | 孙胜敏 崔瑞海 戴柏青 |
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| 作者单位： | 哈尔滨师范大学 |
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| 摘 要： | 对2，4-二氨基-5-甲基-6-(取代苯胺基)甲基吡啶2，3-d]并嘧啶类二氢叶酸还原酶抑制剂进行了定量构效关系的量子化学研究，证明了偶极矩，LUMO能级和HOMO-LUMO能隙对其活性有着重要的影响．
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| 关 键 词： | 二氢叶酸还原酶抑制剂 定量构效关系 2，4-二氨基-5-甲基-6-（取代苯胺基）甲基吡啶[2，3-d]并嘧啶 量子化学 偶极矩 肿瘤 药物 |
| 修稿时间： | 2003年8月30日 |
STUDIES ON THE QUANTITATIVE STRUCTURE - ACTIVITY RELATIONSHIP OF DIHYDROFOLATE REDUCATASE INHIBITORS |
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| Sun Shengming Cui Ruihai,Dai Baiqing.STUDIES ON THE QUANTITATIVE STRUCTURE - ACTIVITY RELATIONSHIP OF DIHYDROFOLATE REDUCATASE INHIBITORS[J].Natural Science Journal of Harbin Normal University,2003,19(5):95-98. |
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| Authors: | Sun Shengming Cui Ruihai Dai Baiqing |
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| Institution: | Harbin Normal University |
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| Abstract: | Abstact by the method of ab initio calculations of quantum chemistry, the quantitative structure-activity relationships (QSAR) of 2,4-Diamino-5-Methyl-6-(Substituted Anilino) Methyl-Pyrido 2,3-d] Pyrimidines were studied. The results show that the dipole moments and the quantum-chemical energy parameters have important influence on the activities of dihydrofolate Reductase (DHFR) inhibitors. A good correlation equation was got through multiple regression, and the primal structure was derived for this kind of inhibitors. |
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| Keywords: | Ab initio calculation QSAR Dihydrofolate Reducase (DHFR) 2 4-diamino-5-substituted phenyl-thin pyrimidines |
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