苯甲酰类化合物构效关系的模式识别研究

Pattern Recognition Study on the Structure-activityRelationship of Benzoyl Compounds

用ＣＮＤＯ／２量化方法计算了３５个苯甲酰类化合物的量化指数，并应用模式识别方法研究了该类化合物的结构对治疗患Ｌ１２１０肿瘤小鼠药效的影响，得到满意的分类图。结果表明化合物的抗癌活性的主要影响因素为ＣＱＳ、ＥＬＵＭＯ、ＥＳＨＥＰ和π，药物的抗癌活性主要是通过抑制核苷酸还原酶所致，而且化合物在体内到达受体的过程和难易程度对药效的影响较大。

By using the CNDO/2 quantum chemistry method, indices of quantization of 35 benzoyl compounds were calculated. The effects of the structure of 35 compounds on the life of L1210 eukemia-bearing mice were studied by pattern recognition method. The antitumor activity classification figure obtained by four parameters π, CQS, ELUMO and ESHEP was satifactory. This indicated that the antitumor activities of these com- pounds were the result of inhibiting ribonucleotide reductase which was governed by the speed and extent of these compounds to reach the acceptors.