摘要
利用计算药理学方法研究了中药芪参益气滴丸中含1729个化合物在化学空间分布,结果表明大部分化合物具有较好的类药性质.利用分子对接方法研究了1729个与26个心血管疾病相关的公认靶标的相互作用及它们在靶空间的分布,阐明了芪参益气滴丸抗血管疾病的可能作用机理及活性分子.
Computational pharmacological methods were used to study the distribution of 1729 compounds contained in a Chinese medicine, Qishen Yiqi Diwan, in chemical space. The results show that most of these compounds have good drug-like properties. Molecular docking was used to study the interactions between 1729 compounds of Qishen Yiqi Diwan and 26 drug targets related to cardiovascular disease and the distribution of 1729 compounds in drug-target space. The results may shed light on the action mechanism and the search for the active compounds in Qishen Yiqi Diwan.
出处
《中国科学（B辑）》
EI
CSCD
北大核心
2009年第11期1415-1423,共9页
Science in China(Series B)
基金
国家科技重大新药创制专项(编号:20082X09401-406)资助
关键词
化学空间
靶空间
分子对接
心血管疾病
计算药理学
chemical space, drug-target space, molecular docking, cardiovascular disease, computational pharmacology
