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.
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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QS Yu, GQ Cai , LG Zhu, . STUDIES ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF THE C-2 POSITION OF QUINOLONES BY MMP1 AND CNDO/2J. Acta Pharmaceutica Sinica, 1994, 29(8): 595-598.
Citation: QS Yu, GQ Cai , LG Zhu, . STUDIES ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF THE C-2 POSITION OF QUINOLONES BY MMP1 AND CNDO/2J. Acta Pharmaceutica Sinica, 1994, 29(8): 595-598.
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喹诺酮类C-2位构效关系的分子力学和量子化学研究

STUDIES ON THE STRUCTURE-ACTIVITY RELATIONSHIP OF THE C-2 POSITION OF QUINOLONES BY MMP1 AND CNDO/2

    摘要
  • 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。

     

    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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