| 喹诺酮类C-2位构效关系的分子力学和量子化学研究 |
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| 引用本文： | 俞庆森,蔡国强,朱龙观. 喹诺酮类C-2位构效关系的分子力学和量子化学研究[J]. 药学学报, 1994, 29(8): 595-598 |
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| 作者姓名： | 俞庆森 蔡国强 朱龙观 |
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| 作者单位： | 浙江大学化学系,杭州310027 |
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| 摘 要： | 利用CNDO/2(全略微分重叠半经验分子轨道法)和MMPI(适于含π体系计算的分子力学法)对喹诺酮类化合物C-2位构效关系进行了研究。结果表明:羧基与酮基的共平面性对生物活性有重要影响;羧基与酮基上氧和N1位氮上的电荷密度与生物活性有一致性关系。
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| 关 键 词： | 喹诺酮类 MMPl CNDO/2 构效关系 |
| 收稿时间： | 1993-11-10 |
STUDIES ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF THE C-2 POSITION OF QUINOLONES BY MMP1 AND CNDO/2 |
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| QS Yu,GQ Cai and LG Zhu. STUDIES ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF THE C-2 POSITION OF QUINOLONES BY MMP1 AND CNDO/2[J]. Acta pharmaceutica Sinica, 1994, 29(8): 595-598 |
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| Authors: | QS Yu GQ Cai LG Zhu |
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| Abstract: | ln this paper ,the structure-activity relationship of C-2 position of quinolones wasstudied by MMP1 and CNDO/2. The coplanarity between carboxyl and keto group is very importantfor biological activities.The correlation between the charge densities of oxygens and nitrogen oncarboxyl ,keto group and nitrogen of N-1 position and biological activities is good. |
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| Keywords: | MMP1 CNDO/2 Structure-activity relationship Quinolones |
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