Medicinal Chemistry Research

, Volume 25, Issue 6, pp 1115–1124 | Cite as

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

  • Jing-wei Liang
  • Ting-jian Zhang
  • Zuo-jing Li
  • Zai-xing Chen
  • Xin-li Yan
  • Fan-hao Meng
Original Research


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 (, 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).


Aconitum alkaloids Antitumor Potential target Protein–ligand interaction fingerprint (PLIF) Molecular docking Heat-shock protein 90 (HSP90) Poly ADP-ribosepolymerase-1 (PARP-1) 



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

Compliance with ethical standards

Conflict of interest

The authors declare no conflict of interests.


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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  • Jing-wei Liang
    • 1
  • Ting-jian Zhang
    • 1
  • Zuo-jing Li
    • 2
  • Zai-xing Chen
    • 1
  • Xin-li Yan
    • 2
  • Fan-hao Meng
    • 1
  1. 1.School of PharmacyChina Medical UniversityLiaoningChina
  2. 2.School of Medical DevicesShenyang Pharmaceutical UniversityLiaoningChina

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