青霉烷酸_____构效关系；青霉烷酸；半经验方法

青霉烷酸衍生物构效关系的理论计算与研究

http://www.100md.com 《广东药学院学报》 2001年第2期

青霉烷酸,,构效关系；青霉烷酸；半经验方法,1计算方法,2结果与讨论,3结论,参考文献

     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。

    关键词构效关系；青霉烷酸；半经验方法

    Theoretic calculation and study on structureactivity relationship of penicillin

    derivatives

    MEI Guangquan1,ZHU Feng2,HU Wenyu1

    (1.Yichun Medical College of Jiangxi,Yichun,Jiangxi 336000;2.Department of Chemistry,Shandong University)

    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.

    Key words structureactivity relationship;penicillin derivatives;MNDO.

    前人的研究工作已表明[1] ......

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