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Computational pharmacological studies on cardiovascular disease by Qishen Yiqi Diwan

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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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Authors and Affiliations

  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

    JiangYong Gu, Gu Yuan & XiaoJie Xu

  2. Academy of Tasly Pharmaceutical Co., LTD, Tianjin, 300410, China

    YongHong Zhu

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  1. JiangYong Gu
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  2. Gu Yuan
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  3. YongHong Zhu
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  4. XiaoJie Xu
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Correspondence to XiaoJie Xu.

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Supported by National Key Special Project of Science and Technology for Innovation Drugs of China (Grant No. 2008ZX09401-006)

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Gu, J., Yuan, G., Zhu, Y. et al. Computational pharmacological studies on cardiovascular disease by Qishen Yiqi Diwan. Sci. China Ser. B-Chem. 52, 1871–1878 (2009). https://doi.org/10.1007/s11426-009-0274-x

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  • DOI: https://doi.org/10.1007/s11426-009-0274-x

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