Discovery of natural adenosine monophosphate‑activated protein kinase activators through virtual screening and activity verification studies

  • Authors:
    • Jia Hao
    • Zhen Yang
    • Jian Li
    • Lifeng Han
    • Yi Zhang
    • Tao Wang
  • View Affiliations

  • Published online on: January 13, 2021     https://doi.org/10.3892/mmr.2021.11842
  • Article Number: 203
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Abstract

The adenosine monophosphate‑activated protein kinase (AMPK) is a promising target in drug development for various metabolic diseases. In the present study, the aim was to discover natural direct AMPK activators from natural sources, thus a virtual screening for direct AMPK activators was conducted by combining ligand‑based and structure‑based screening. A common‑feature pharmacophore model (HipHop1) was generated with two hydrogen bond acceptor lipid features and one hydrophobic region feature. A total of 1,235 natural products were screened using the HipHop1 hypothesis and CDOCKER protocol successively. According to the docking score, seven hit compounds were selected for AMPK activation assays. Ultimately, (‑)‑catechin (compound 522) and licochalcone A (compound 1148) exhibited the highest AMPK activation activity. These findings may contribute to the development of AMPK activators from medicinal plants.

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March-2021
Volume 23 Issue 3

Print ISSN: 1791-2997
Online ISSN:1791-3004

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Spandidos Publications style
Hao J, Yang Z, Li J, Han L, Zhang Y and Wang T: Discovery of natural adenosine monophosphate‑activated protein kinase activators through virtual screening and activity verification studies. Mol Med Rep 23: 203, 2021
APA
Hao, J., Yang, Z., Li, J., Han, L., Zhang, Y., & Wang, T. (2021). Discovery of natural adenosine monophosphate‑activated protein kinase activators through virtual screening and activity verification studies. Molecular Medicine Reports, 23, 203. https://doi.org/10.3892/mmr.2021.11842
MLA
Hao, J., Yang, Z., Li, J., Han, L., Zhang, Y., Wang, T."Discovery of natural adenosine monophosphate‑activated protein kinase activators through virtual screening and activity verification studies". Molecular Medicine Reports 23.3 (2021): 203.
Chicago
Hao, J., Yang, Z., Li, J., Han, L., Zhang, Y., Wang, T."Discovery of natural adenosine monophosphate‑activated protein kinase activators through virtual screening and activity verification studies". Molecular Medicine Reports 23, no. 3 (2021): 203. https://doi.org/10.3892/mmr.2021.11842