Computer automated structure evaluation of the carcinogenicity of N-nitrosothiazolidine and N-nitrosothiazolidine 4-carboxylic acid.
N-Nitrosothiazolidine 4-carboxylic acid (NTCA), a sulphur-containing nitrosamine present in human urine, was predicted to be non-carcinogenic by CASE, the newly developed Computer Automated Structure Evaluating system. On the other hand, N-nitrosothiazolidine (NTHZ), a nitrosamine present in food products, was predicted to be carcinogenic. The putative non-carcinogenic NTCA may be metabolized to NTHZ, a predicted carcinogen.
D002273:Carcinogens; D003201:Computers; D008958:Models, Molecular; D009242:N-Nitrosopyrrolidine / Q000633:toxicity; D009602:Nitrosamines / Q000633:toxicity; D009603:Nitroso Compounds / Q000633:toxicity*; D011336:Probability; D013329:Structure-Activity Relationship; D013844:Thiazoles / Q000633:toxicity*; D053778:Thiazolidines
D002273:Carcinogens; D009602:Nitrosamines; D009603:Nitroso Compounds; D013844:Thiazoles; D053778:Thiazolidines; C042199:N-nitrosothiazolidine; C040387:N-nitrosothiazolidine-4-carboxylic acid; C010259:nitrosoproline; D009242:N-Nitrosopyrrolidine