| 黄酮类化合物抗肿瘤活性的构效关系研究 |
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| 引用本文： | 蒋柳云,刘玉明.黄酮类化合物抗肿瘤活性的构效关系研究[J].计算机与应用化学,2005,22(4):265-268. |
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| 作者姓名： | 蒋柳云 刘玉明 |
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| 作者单位： | 四川大学化学学院，四川大学化学学院 四川，成都，610064，四川，成都，610064 |
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| 摘 要： | 应用分子力学MM 和半经验量子化学AM1法对18种黄酮类化合物进行了几何优化，并计算了各化合物的电子结构，根据其电子结构，结合它们在体外抑制60-Cellline人体肿瘤细胞的活性数据(IC50)进行讨论，得出了黄酮类化合物抗肿瘤活性的定量构效关系。结果表明：B环和C环对黄酮类化合物抗肿瘤活性影响大；且B环负电性越高，活性越强，而C环正电性越高，活性越强。
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| 关 键 词： | 黄酮类 抗肿瘤 定量构效关系(QSAR) AM1量子化学方法 |
| 文章编号： | 1001-4160(2005)04-265-268 |
Study on the relationship between structures and anti-tumor activity of flavonoids compounds |
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| JIANG LiuYun and LIU YuMing.Study on the relationship between structures and anti-tumor activity of flavonoids compounds[J].Computers and Applied Chemistry,2005,22(4):265-268. |
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| Authors: | JIANG LiuYun and LIU YuMing |
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| Abstract: | To obtain the relationship between structures and anti-tumor activity of flavonoids compounds, the calculation of molecular mechanics and the semi-empirical AMI method was performed, some information from calculation result and the inhibition of human leukemia HL-60 Cell line were discussed. The result showed that ring B and ring C had an important influence on its actively, the higher of negative electricity in ring B and the higher of positive electricity in ring C, the stronger of anti-tumor activity of flavonoids. |
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| Keywords: | flavonoids anti-tumor QSAR AM1 quantum chemical method |
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