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Predicting potential antitumor targets of Aconitum alkaloids by molecular docking and protein–ligand interaction fingerprint

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Abstract

Aconitine compounds are found in Aconitum Ouwu head, Chuan Wu, Aconitum, and other Ranunculaceae aconitum plants, which are not only active ingredient but also toxic component. In present study, 20 antitumor target proteins of different types were selected from Protein Data Bank (http://www.rcsb.org), for the purpose of finding potential antitumor targets of aconitum alkaloids, top ranked proteins were screened by molecular docking method, using the docking module in Sybyl-X 1.1 and Molecular Operating Environment (MOE) 2008, and screening result was verified by protein–ligand interaction fingerprint (PLIF) in MOE. Mesaconitine showed a C-shaped conformation when docking into heat-shock protein 90 (HSP90), which was similar with ANSA ring of geldanamycin. And the PLIF indicated that they shared many common amino acid residues interacted with HSP90; equally, Yunaconitine was found having similar conformation with the inhibitor of poly ADP-ribose polymerase-1 (PARP-1).

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Acknowledgments

This work was supported by Chinese national science foundation with Grant Nos. 81274182, 81303315, 81573687.

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Authors and Affiliations

  1. School of Pharmacy, China Medical University, Liaoning, 110001, China

    Jing-wei Liang, Ting-jian Zhang, Zai-xing Chen & Fan-hao Meng

  2. School of Medical Devices, Shenyang Pharmaceutical University, Liaoning, 110016, China

    Zuo-jing Li & Xin-li Yan

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  1. Jing-wei Liang
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  2. Ting-jian Zhang
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  4. Zai-xing Chen
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Correspondence to Fan-hao Meng.

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Liang, Jw., Zhang, Tj., Li, Zj. et al. Predicting potential antitumor targets of Aconitum alkaloids by molecular docking and protein–ligand interaction fingerprint. Med Chem Res 25, 1115–1124 (2016). https://doi.org/10.1007/s00044-016-1553-7

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  • DOI: https://doi.org/10.1007/s00044-016-1553-7

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