| 芪参益气滴丸治疗心血管疾病的计算药理学研究 |
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| 引用本文： | 古江勇,袁谷,朱永宏,徐筱杰. 芪参益气滴丸治疗心血管疾病的计算药理学研究[J]. 中国科学B辑, 2009, 39(11): 1415-1423 |
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| 作者姓名： | 古江勇 袁谷 朱永宏 徐筱杰 |
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| 作者单位： | ① 稀土材料化学与应用国家重点实验室, 北京分子科学国家实验室, 北京大学化学与分子工程学院, 北京 100871; ② 天士力集团有限公司研究院, 天津 300410 |
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| 基金项目： | 国家科技重大新药创制专项（编号：20082X09401-406）资助,特此致谢. |
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| 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．
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| 关 键 词： | 化学空间 靶空间 分子对接 心血管疾病 计算药理学 |
| 收稿时间： | 2009-08-10 |
| 修稿时间： | 2009-08-26 |
Computational pharmacological studies on cardiovascular disease by Qishen Yiqi Diwan |
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| GU JiangYong,YUAN Gu,ZHU YongHong,XU XiaoJie. Computational pharmacological studies on cardiovascular disease by Qishen Yiqi Diwan[J]. Science in China(Series B), 2009, 39(11): 1415-1423 |
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| Authors: | GU JiangYong YUAN Gu ZHU YongHong XU XiaoJie |
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| Affiliation: | 1 Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China; 2 Academy of Tasly Pharmaceutical Co., LTD, Tianjin 300410, China) |
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| Abstract: | 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. |
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| Keywords: | chemical space drug-target space molecular docking cardiovascular disease computational pharmacology |
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