芳基酰类化合物抗癌活性的模式识别研究

The Pattern Recognition Study on the Antitumor Activity of Aroyl Compounds

应用CNDO/ 2量化方法计算了 35个芳基酰类化合物的电子结构指数 ,结合模式识别方法探讨了该类化合物的电子结构对治疗患L12 10肿瘤小鼠药效的影响 ,得到了由化合物电子结构指数CQS ,ELUMO,SHEP和疏水参数л构成的非线性映射活性分类图。结果表明 ,药物的抗癌活性是通过抑制核苷酸还原酶发挥作用的 。

To study the effects of the structure of 35 compounds on the life span of L1210 leukemia bearing mice,35 aroyl compounds have been calculated by the CNDO/2 quantum chemistry method.The structure activity relationship was studied by the pattern recognition method.The antitumor activity classification figure obtained by four parameters л,CQS, E LUMO and SHEP,was satisfactory.The result indicates that the antitumor activities of these compounds are the result of inhibiting ribonucleotide reductase,which is governed by the speed and extent of these compounds to reach the receptors.