N－亚硝基化合物的结构／致癌活性的三维构效关系研究

Studies on Three-Dimensional Quantitative Structure-Activity Relationships Between the Structures of N-Nitroso Compounds and Their Carcinogenic Activities

用比较力场分析研究了Ｎ－亚硝基化合物的结构与致癌活性的关系，考察了网络结构和探针原子对结果的影响．结果表明，立体效应和静电作用场是描述其致癌活性和进行结构性能关系研究的最重要的结构参数。

Comparative molecular fiels analysis(CoMFA)has been applied to the studies of the correlation of the N-nitroso compounds and their carcinogenic activities.The comparison of CoMFA results with different lattice spacing and different atom probes was investigated.CoMFA resulted in a quantitative description of the major steric and electrostatic field effects and gave significant new insights to factors governing potency.