CACE对诱变性和非诱变性致癌物分子结构的识别  

RECONGITION OF THE MOLECULAR STRUCTURES OF GENOTOXIC AND NON-GENOTOXIC CARCINOGENS

作　　者：傅中滇[1] 顾刘金[2] 

机构地区：[1]上海铁道医学院预防医学教研室,上海200070 [2]浙江医学科学院

出　　处：《癌变．畸变．突变》1993年第2期46-53,32,共9页Carcinogenesis,Teratogenesis & Mutagenesis

摘　　要：CACE(Computer Automated Comprehensive Evaluation)计算机自动综合评价系统,是根据有机化学物质分子结构,预测诱变性,致癌性的计算机工程系统.1个未知活性的化学物质分子结构式输入计算机后,即产生各种可能的局部片段,并与已知的片段以及其他有关信息比较,经构效关系分析后,对该物质的诱变性、致癌性及其强度作出判断,指出与活性有关的片段所在部位,以及这些片段在整个分子活性中所起作用的大小。本文报道已知的102种遗传毒性物质和42种非遗传毒性物质致癌性的CACE结构分析结果。获得与致癌性有关的分子片段98。其中56.1％片段仅在遗传毒性致癌物中出现,而在2种致癌物中均有的片段只占21.4％。该结果表明:遗传毒性和非遗传毒性致癌物的分子结构是有差异的,而CACE系统对这种结构差异具有一定的识别能力。The Computer Automated Comprehensive Evaluation (CACE) is an expert system to predict mutagenicity or carcinogenicity on the basis of molecular structures of organic chemicals. When the structure of an unknown chemicals entries the computer, all possible fregments will be generated. After these compared to the previously identified descriptors and other informations, CACE can predict mutagenicity or carcinogenicity and strength of the chemical. The CACE can also describe the relative fragments to the activity. This paper report the results of structure analysis of the known 102 gcnotoxic and 42 non-genotoxic carcinogens by CACE. The results showed,that there arc 98 fragments which related to carcinogenicity. The fragments of 56.1% appeared only in the gcnotoxic carcinogens, that of 22.5% only in the non-genotoxic carcinogen, others of 21.4% in both carcinogens. The results showed that genotoxic carcinogens were different from non-genotoxic ones in molecular structure.

关 键 词：CACE 构效关系 致癌物 致癌性 

分 类 号：R730.231.1[医药卫生—肿瘤]