应用Toxtree平台预测中草药重要成分的致癌性和遗传毒性  

Prediction of carcinogenicity and genotoxicity of important components in Chinese herbal medicine by Toxtree

作　　者：高雅[1] 姚碧云[1] 周宗灿[1] 

机构地区：[1]北京大学公共卫生学院毒理系,食品安全毒理学研究与评价北京市重点实验室,北京100191

出　　处：《毒理学杂志》2016年第5期329-333,共5页Journal of Toxicology

基　　金：国家自然科学基金(81172693);北京市自然科学基金(7152084)

摘　　要：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。This study used the Toxtree to predict the carcinogenicity and genotoxicity of 984 important components in Chinese herbal medicine. The result showed that there are 255 herbal components with genotoxic carcinogenicity structure alert,141 ones have non-genotoxic carcinogenicity structure alert,284 ones have Ames test structure alert,761 ones have micronucleus test structure alert. It was also found prediction results of all kinds of important components in Chinese herbal medicine and listed the prediction results of 120 compounds of flavonoids in detail. The predicted toxicity results of important components in Chinese herbal medicine by Toxtree can be used to identify potential health hazards,screen compounds or evaluate the priority of experiments. But the results suggest that there are still some problems to be explained,SAs（ structure alerts） to be optimized and the model also needs to be further verified.

关 键 词：中草药 致癌性 遗传毒性 毒性预测 TOXTREE 

分 类 号：R99[医药卫生—毒理学] O6[医药卫生—药学]