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应用Toxtree平台预测研究人员建立的中草药重要成分数据库中984种中草药重要成分的致癌性和遗传毒性。结果发现:在984种中草药重要成分中,共有255种具有遗传毒致癌性结构预警(SA),141种有非遗传毒致癌性SA,284种有Ames试验SA,761种有啮齿类体内微核试验SA。本文给出了各结构分类的预测结果,并给出了120种黄酮类化学物的致癌性和遗传毒性预测结果。中草药重要成分的Toxtree QSAR预测结果,可用于识别潜在的健康危害,筛选、评价实验的优先性。但预测结果提示,尚有一些问题有待于解释、进一步优化SA和模型的评价。
The Toxtree platform is used to predict the carcinogenicity and genotoxicity of 984 important components of Chinese herbal medicine in the database of important components of Chinese herbal medicine established by researchers. The results showed that there were 255 early warnings (SA) of genetic predisposition to carcinogenicity in 984 kinds of Chinese herbal medicines, 141 non-genotoxic carcinogenic SA, 284 Ames SA, 761 rodent in vivo micronuclei Test SA. In this paper, the prediction results of each structural classification are given, and the prediction results of carcinogenicity and genotoxicity of 120 flavonoids are given. Toxtree QSAR predictions of important components of Chinese herbal medicine can be used to identify potential health hazards, screen and evaluate the priority of experiments. However, the prediction results suggest that there are still some problems to be explained and the SA and model evaluation are further optimized.