基于计算毒理学的浙贝甲素口服毒性的预测研究

Prediction study of oral toxicity for peimine by computational toxicology

目的用计算毒理学方法预测浙贝甲素的口服毒性。方法从Pub Chem数据库中,下载浙贝甲素的化学结构文件,将其上传到啮齿动物口服毒性在线服务器PROTOX(Prediction of Rodent Oral Toxicity),通过相似性搜索方法,预测其口服毒性。结果浙贝甲素对鼠类的口服半数致死量(LD50)预测值为3500mg·kg^(-1),在化学品统一分类和标签全球协调制度(GHS)分级中属于第5级。浙贝甲素能作用于靶蛋白雄激素受体的核心氨基酸,也能作用于单胺氧化酶A的核心氨基酸。结论计算毒理学为浙贝甲素或其他中药化学成分的安全性评价提供了高效的预测方法。

Objective To predict of oral toxicity for peimine by computational toxicology. Methods First,the structure file of peimine was downloaded from the Pub Chem database. Then,it was uploaded to the PROTOX（ Prediction of Rodent Oral Toxicity） web server to predict the oral toxicity via the similarity searching method. Results The predictive value of median lethal dose（ LD_（50）） for peimine is 3500 mg·kg^（-1）in rodents,which belong to the fifth level in the Globally Harmonized System of Classification and Labelling of Chemicals（ GHS） classification. Moreover,peimine can bind with the key residues of androgen receptor and amine oxidase A respectively. Conclusion Computational toxicology provides an efficient method for drug safety evaluation of peimine or other active compounds.