露湿漆斑霉素和疣孢漆斑霉素的电子结构以及相关性质的比较研究

Studied on structure and structure relationship the toxins of Roridin A and Verrurin A

对露湿漆斑霉素进行量子化学计算 ,根据电子结构及相关性质分析 ,结合其空间结构特点 ,讨论其活性部位、作用方式及构效关系 .发现框架上大部分为负电荷 ,与受体作用时发挥供电子作用 .进行了电子结构和其他相关比较 ,发现它们具有相似的电子结构特征 ,且活性部位空间位置基本相似 ,表示在与受体作用时具有共同的结构特征和作用方式 .

The semiexperience self-consistant field MO(AM1) calculations have been undertaken for the toxins of Roridin A and Verrurin A. Their active site, way of action and structure activity relationship have been discussed on the basis of structure, electronic structure and correlative analogs. It is found that these results show a way for studied on the toxins of these compounds.