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；...
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| Format: | Article |
| Language: | zho |
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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 |
| _version_ | 1827303236364664832 |
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| author | ZHAOWen-na(赵文娜) ZOUJian-wei(邹建卫) HURui-ding(胡瑞定) HUGui-xiang(胡桂香) |
| author_facet | ZHAOWen-na(赵文娜) ZOUJian-wei(邹建卫) HURui-ding(胡瑞定) HUGui-xiang(胡桂香) |
| author_sort | ZHAOWen-na(赵文娜) |
| collection | DOAJ |
| description | 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；同时结合3D-Morse参数的静电势参数被成功应用到定量结构-活性关系研究中. |
| first_indexed | 2024-04-24T16:58:23Z |
| format | Article |
| id | doaj.art-005dffa9e5784ea1852e4fb43e408867 |
| institution | Directory Open Access Journal |
| issn | 1008-9497 |
| language | zho |
| last_indexed | 2024-04-24T16:58:23Z |
| publishDate | 2009-01-01 |
| publisher | Zhejiang University Press |
| record_format | Article |
| series | Zhejiang Daxue xuebao. Lixue ban |
| spelling | doaj.art-005dffa9e5784ea1852e4fb43e4088672024-03-29T01:58:26ZzhoZhejiang University PressZhejiang Daxue xuebao. Lixue ban1008-94972009-01-01361626810.3785/j.issn.1008-9497.2009.01.013Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系)ZHAOWen-na(赵文娜)0ZOUJian-wei(邹建卫)1HURui-ding(胡瑞定)2HUGui-xiang(胡桂香)3 1.Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, Zhejiang Province, China( 1.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江 宁波 315104) 1.Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, Zhejiang Province, China( 1.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江 宁波 315104) 2.College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004, Zhejiang Province, China( 2.浙江师范大学化学与生命科学学院，浙江 金华 321004) 1.Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, Zhejiang Province, China( 1.浙江大学宁波理工学院分子设计与营养工程市重点实验室，浙江 宁波 315104)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；同时结合3D-Morse参数的静电势参数被成功应用到定量结构-活性关系研究中.https://doi.org/10.3785/j.issn.1008-9497.2009.01.013喹诺酮定量结构-活性关系分子静电势 |
| spellingShingle | ZHAOWen-na(赵文娜) ZOUJian-wei(邹建卫) HURui-ding(胡瑞定) HUGui-xiang(胡桂香) Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系) Zhejiang Daxue xuebao. Lixue ban 喹诺酮 定量结构-活性关系 分子静电势 |
| title | Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系) |
| title_full | Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系) |
| title_fullStr | Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系) |
| title_full_unstemmed | Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系) |
| title_short | Quantitative structure-activity relationship study for quinolones(喹诺酮药物的定量结构-活性关系) |
| title_sort | quantitative structure activity relationship study for quinolones 喹诺酮药物的定量结构 活性关系 |
| topic | 喹诺酮 定量结构-活性关系 分子静电势 |
| url | https://doi.org/10.3785/j.issn.1008-9497.2009.01.013 |
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