青霉烷酸衍生物构效关系的理论计算与研究

Theoretic calculation and study on structure-activity relationship of penicillin derivatives

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 。

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.