| 5位取代基对喹诺酮构效关系的影响因素 |
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| 引用本文： | 李江波,邹建卫,林瑞森,俞庆森.5位取代基对喹诺酮构效关系的影响因素[J].科技通报,2000,16(3):198-200. |
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| 作者姓名： | 李江波 邹建卫 林瑞森 俞庆森 |
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| 作者单位： | 1. 北京化工大学应用化学系,北京,100029
2. 浙江大学化学系,浙江,杭州,300027 |
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| 摘 要： | 对５位取代喹诺酮进行了ＡＭ１分子轨道理论全构象优化计算，结合Ｓｈｅｎ药物－自缔合作用模型探讨了其构效关系。结果发现５位取代基对４位酮基氧的电性有较大的影响，当５位取代基与母核能较好共面，４位酮其氧带有较多负电荷时，该类化合物对抗菌活性的提高有利，反之，则对抗菌活性不利。
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| 关 键 词： | 5－取代喹诺酮 构效关系 AM1分子轨道理论 |
| 修稿时间： | 1998-11-16 |
Some Influencing Factors on Structure-activity Relationship(SAR) of 5-Substituted Quinolone |
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| LI Jiang-bo,ZOU Jian-wei,LIN Rui-sen,YU Qing-sen.Some Influencing Factors on Structure-activity Relationship(SAR) of 5-Substituted Quinolone[J].Bulletin of Science and Technology,2000,16(3):198-200. |
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| Authors: | LI Jiang-bo ZOU Jian-wei LIN Rui-sen YU Qing-sen |
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| Abstract: | Structure activity relationship(SAR) of 5 substituted quinolone was studied by using optimization calculations of AM1 molecular orbital theory combined with drug self association mode proposed by Shen L. L. et al. The results showed that the net charge in C 4 oxygen was greatly influenced by C 5 substituted groups. High negative charge in C 4 oxygen and good coplanarity between C 5 groups and the parent nucleus were in favor of the antibacterial activities in vitro. |
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| Keywords: | Quinolone structure activity relationship AM1 molecular orbital theory calculation conformation |
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