摘要
目的采用计算机模拟预测川芎和当归的药代动力学和肝毒性特征。方法从北京大学天然产物库中检索川芎和当归的化学成分,构建川芎和当归分子数据集;依托Discovery Studio^(TM)模拟平台ADMET模块,分析两个分子集化合物的药代动力学和肝毒性特征。结果川芎和当归分子数据集中化合物在肠内吸收性、25~℃的水溶性、血脑屏障穿透性、人细胞色素P450 2D6酶结合、血浆蛋白结合和肝毒性上比较均无显著性差异(P>0.05)。结论从化学结构的角度预测川芎和当归中化合物在药代动力学和肝毒性特征方面的相似性,为两者配伍及其相关研究提供了新依据和方向。
Objective： To predict pharmacokinetic and hepatotoxic characteristics of ligusticum chuanxiong（LCX） and angelica sinensis（AS） based on computer simulation. Methods： The molecular datasets of LCX and AS were built by searching the chemical components from the Universal Natural Products Database of Peking University. The pharmacokinetic and hepatotoxic characteristics of two molecular datasets were analyzed by the ADMET module of Discovery Studio software. Results： There was no statistical difference between the datasets of LCX and AS in the intestinal absorption, aqueous solubility, blood brain barrier, cytochrome P4502D6, plasma protein binding and hepatotoxicity（P〉0.05）. Conclusion： From the point of chemical structure, LCX and AS had the similarity in pharmacokinetic and hepatotoxic characteristics. This provided a new basis and direction for their combination and related study.
作者
郑春松
付长龙
叶锦霞
叶蕻芝
刘献祥
SA Zheyan1,2, WAN Long1,2, HUANG Qianru1,2, XU Jinsen1,2(1.Fujian Academy of Traditional Chinese Medicine, Fuzhou, Fujian 350003, China;2 Fujian Key Laboratory of Propagated Sensation along Meridians, Fuzhou, Fujian 350003, Chin)
出处
《福建中医药》
2018年第1期23-25,共3页
Fujian Journal of Traditional Chinese Medicine
基金
国家自然科学基金项目(81573801)
福建省自然科学基金项目(2015J01338)
关键词
川芎
当归
药代动力学
化学结构
计算机模拟
ligusticum chuanxiong
angelica sinensis
pharmacokinetics
hepatotoxicity
chemical structure
computer simulation
