Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系)
喹诺酮类抗菌素是一类重要的抗菌药物.本文对32个喹诺酮类分子进行了 HF/6-31G*水平的结构优化,在优化结构上获得了分子的表面静电势分布,并在此基础上对其统计导出的参数进行了计算,同时计算了反映三维信息的3D-Morse参数,其后,运用多元线性回归方法对喹诺酮分子抑制金黄色葡萄球菌DNA促旋酶(QR-gyrase)活性、人类II型拓扑异构酶(TOPO- II)的抑制活性、以及二者抑制活性之差与分子的结构参数进行了关联.结果表明:分子静电势参数结合三维3D-Morse参数可以很好地用于喹诺酮类化合物抑制DNA促旋酶、TOPO- II活性与分子结构间的定量关系,并能有效地区分抑制两种酶的活性;...
Main Authors: | ZHAOWen-na(赵文娜), ZOUJian-wei(邹建卫), HURui-ding(胡瑞定), HUGui-xiang(胡桂香) |
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Format: | Article |
Language: | zho |
Published: |
Zhejiang University Press
2009-01-01
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Series: | Zhejiang Daxue xuebao. Lixue ban |
Subjects: | |
Online Access: | https://doi.org/10.3785/j.issn.1008-9497.2009.01.013 |
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