| 氟喹诺酮类C—5位及C—7位衍生物抑菌活性的QSAR研究 |
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| 引用本文： | 朱龙观,俞庆森.氟喹诺酮类C—5位及C—7位衍生物抑菌活性的QSAR研究[J].科技通报,1996,12(6):338-342. |
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| 作者姓名： | 朱龙观 俞庆森 |
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| 作者单位： | 浙江大学化学系 |
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| 摘 要： | 采用分子连接性指数法对文献报道的氟喹诺酮类Ｃ－５位及Ｃ－７位有不同取代基的４１个化合物的抑菌活性进行定量构效关系研究，首先编制了计算路径、簇项、路径／簇项和链项各阶分子连接性指标，并建立了这类化合物抑菌活性的定量构效关系（ＱＳＡＲ）方程，结果表明５位以简单取代基为宜。用建立的ＱＳＡＲ模型预测了Ｋｌｏｐｍａｎ组合设计的分子活性，结果表明对抑制革氏阳性菌活性不理想。
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| 关 键 词： | 氟喹诺酮类 定量构效关系 抑菌活性 抗菌药物 |
Study on QSAR of 1-cyclopropy1-5,7-disubstituted-6,8-difluoro-1, 4-dihydro-4-oxo-3-quinolinic Acids by Molecular Connectivity |
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| Zhu Longguan, Yu Qingsen, Lin Ruisen.Study on QSAR of 1-cyclopropy1-5,7-disubstituted-6,8-difluoro-1, 4-dihydro-4-oxo-3-quinolinic Acids by Molecular Connectivity[J].Bulletin of Science and Technology,1996,12(6):338-342. |
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| Authors: | Zhu Longguan Yu Qingsen Lin Ruisen |
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| Abstract: | The chain term was clearly defined and the program which can calculate path, cluster, path /cluster and chain terms was written. The QSAR of 1-cyclopropy1-5, 7-disubstituted-6, 8-difluoro-1, 4-dihydro-4-oxo-3-quinolinecarbyonic acid was studied by molecular connectivity. The molecular activity designed by Klopman was predicted using QSAR models. |
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| Keywords: | molecular connectivity fluoroquinolone QSAR |
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