中国中医药信息杂志Issue(1)：43-46,4.DOI:10.3969/j.issn.1005-5304.2016.01.010
中药化学成分对大鼠急性毒性的定量构效关系研究
QSAR Study on Toxicity of Chemical Components of Chinese Materia Medica and Acute Toxicity of Rats
摘要
Abstract
Objective To study computer toxicity prediction technology and predict the acute toxicity of Chinese materia medica; To provide a new way and method for safety evaluation of traditional Chinese medicine. Methods First, Mold2 software (version 2.0.0) was used to calculate molecular descriptors of 7409 chemical components. After preliminary screening of molecular descriptors, quantitative structure-activity relationship (QSAR) models were built up with Random Forest (RF) for screening the optimum prediction model. From the 83 kinds of toxic Chinese materia medica in Chinese Pharmacopoeia (2010 edition), acute toxicity of 60 kinds of Chinese materia medica reported from monomer structure (1692 chemical components) were under prediction.Results Totally 7409 pieces of data were obtained. When the descriptors were 52, RF modeling accuracy and Kappa were the highest, 0.712 and 0.436 respectively. Compound clusters were divided into 3 types according to optimum molecule descriptors (52). The accuracy and Kappa of the optimum model for the first type of compounds were 0.666 and 0.476 respectively; the accuracy and Kappa of the optimum model for the second type of compounds were 0.804 and 0.381 respectively; the accuracy and Kappa of the optimum model for the third type of compounds were 0.709 and 0.373 respectively. It was predicted that 60 kinds of Chinese materia medica containing 0 violent toxic compound, 2 high toxic compounds, 172 medium toxic compounds and 1518 low toxic compound.Conclusion QSAR model for prediction study on acute toxicity of chemical components of Chinese mareria medica can provide references combination medication and experimental studies.关键词
定量构效关系/预测模型/急性毒性/中药化学成分/大鼠Key words
quantitative structure-activity relationship/prediction model/acute toxicity/chemical components of Chinese materia medica/rats分类
医药卫生引用本文复制引用
雷蕾,王新洲,张黎,杨策,亢力,朱永亮,钱向平,叶祖光..中药化学成分对大鼠急性毒性的定量构效关系研究[J].中国中医药信息杂志,2016,(1):43-46,4.基金项目
国家自然科学基金 （）
