| 青霉烷酸衍生物构效关系的理论计算与研究 |
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| 引用本文： | 梅光泉,胡文玉,朱峰. 青霉烷酸衍生物构效关系的理论计算与研究[J]. 广东药学院学报, 2001, 17(2): 96-99 |
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| 作者姓名： | 梅光泉 胡文玉 朱峰 |
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| 作者单位： | 1. 江西宜春医学高等专科学校,
2. 山东大学化学系, |
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| 摘 要： | 用半经验（MNDO）方法得到了10种青霉烷酸衍生物，包括抗生素和β－内酰胺酶抑制剂的优化构型，通过对它们分子的构型参数、轨道能级、电荷分布、化学键集居数等数据的分析，证明了对抗生素和β－内酰胺酶抑制剂的药理模型的猜测。并通过对其各结构参数的分析，初步得到了各结构参数与其抗药或抑酶活性的定量关系。
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| 关 键 词： | 构效关系 青霉烷酸 半经验方法 衍生物 |
| 文章编号： | 1006-8783(2001)02-0096-04 |
| 修稿时间： | 2001-02-21 |
Theoretic calculation and study on structure-activity relationship of penicillin derivatives |
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| MEI Guang-quan,HU WEN-YU,ZHU Feng. Theoretic calculation and study on structure-activity relationship of penicillin derivatives[J]. Academic Journal of Guangdong College of Pharmacy, 2001, 17(2): 96-99 |
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| Authors: | MEI Guang-quan HU WEN-YU ZHU Feng |
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| Abstract: | Optimized structure of 10 penicillin derivatives,including antibiotics and β-lactamase inhibitor,were obtained using semiempirical method MNDO. By comparison of their bond length,energy level of molecular orbital,electric distribution and bond condensation with D-Ala-D-Ala,we have confirmed the presumed action model of the antibiotics and β-lactamase inhibitors. The quantitative relationship between the structure and effect of penicillin derivatives was also obtained. |
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| Keywords: | structure activity relationship penicillin derivatives MNDO. |
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