中草药重要成分的QSAR预测毒性数据库的建立  

The establishment of toxicity database of important ingredients in Chinese herbal medicine predicted by QSAR

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》2015年第6期399-401,共3页Journal of Toxicology

摘　　要：研究建立的中草药重要成分的QSAR预测毒性数据库,共包括984个中草药重要成分。数据库分为4个子库:基本化学信息子库,化学结构式图子库,毒性实验数据子库和毒性QSAR预测数据子库。研究利用多种公开的和商业QSAR预测软件,预测多个终点:经口急性毒性、慢性毒性、致癌性(遗传毒性和非遗传毒性)、致突变性(Ames试验和骨髓微核试验)、发育毒性及毒理学关注阈值(TTC)。研究将对中草药成分的毒性QSAR预测进行可靠性评价。研究将对中草药成分的毒性预测方法进行探索,以促进中草药的毒性识别和中药现代化。The toxicity database of important components in Chinese herbal medicine predicted by QSAR including 984 important ingredients of Chinese herbal medicine. This database is divided into four sub-libraries： basic chemical information database,chemical structural diagrams database,and database of toxicity data from experiment and predicted by QSAR. A variety of public and commercial QSAR prediction softwares were used to forecast several endpoints： oral acute toxicity,chronic toxicity,carcinogenicity（ genotoxic and nongenotoxic）,mutagenicity（ Ames test and micronucleus test）,and development toxicity and toxicological concern threshold（ TTC）. The reliability of toxicity data predicted by QSAR was evaluated by compared with experimental ones. In this study,approaches to predict the toxicity of Chinese herbal medicine will be explored in order to facilitate the toxicity identification and modernization of Traditional Chinese medicine.

关 键 词：中草药 QSAR 毒性预测 数据库 

分 类 号：R99[医药卫生—毒理学] O6[医药卫生—药学]