含氮杂环化合物环境参数及生物活性的QSAR研究

QSAR STUDY ON ENVIRONMENT PROPERTIES AND BIOLOGICAL ACTIVITIES OF NITROGEN-CONTAINING HETEROCYCLIC COMPOUND

定义了原子的价点价值δi,由δYi 构建了新的分子结构信息价连接性拓扑指数 mχY(m=0 ,1 ,2 ,… ,n) ,并计算了 1 3种含氮杂环化合物的 mχY(m=0 ,1 ,2 ,3)值 ,发现 mχY与含氮杂环化合物的水溶解度、正辛醇 /水分配系数和对发光菌、大型蚤的毒性有良好的相关性。与其他的指数相比较 ,新指数结构选择性和相关性好 ,且新方法还具有计算值简单 ,物理意义明确等优点。并对 - lg EC50 =a2 ′+b2 0 χY+b3 1 χY模型采用 Jackknife法予以检验 ,具有总体稳健性。

The present article intends to introduce a new method of calculating the values of 13 molecules for nitrogen-containing heterocyclic compounds. The author has found that mχ Y (m =0, 1, 2, 3)is highly correlated with the environment properties lgSW, lgKow and biological activities -lgEC 50 of nitrogen-containing heterocyclic for such compounds. Thus it can be concluded that this index bears excellent structure selectivity and relativity when the results from index were compared with that of other ones. Repeated testing practice shows that the new method proves to be easy in calculation,clear in physical meaning and convenient in applications. Furthermore,-lgEC 50 =a 2,+b 2 0χ Y+b 3 1χ Y model is performed to validate the model robustness with Jackknifed method.