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Article

The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening

  • Authors:
    • Han‑Tian Fan
    • Jun‑Fang Guo
    • Yu‑Xin Zhang
    • Yu‑Xi Gu
    • Zhong‑Qi Ning
    • Yan‑Jiang Qiao
    • Xing Wang
  • View Affiliations / Copyright

    Affiliations: School of Traditional Chinese Medicine, Capital Medical University, Beijing 100069, P.R. China, Key Laboratory of TCM‑Information Engineer of State Administration of TCM, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100102, P.R. China
  • Pages: 388-393
    |
    Published online on: October 25, 2017
       https://doi.org/10.3892/mmr.2017.7871
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Abstract

Phosphodiesterase 10A (PDE10A) has been confirmed to be an important target for the treatment of central nervous system (CNS) disorders. The purpose of the present study was to identify PDE10A inhibitors from herbs used in traditional Chinese medicine. Pharmacophore and molecular docking techniques were used to virtually screen the chemical molecule database of Sophora flavescens, a well‑known Chinese herb that has been used for improving mental health and regulating the CNS. The pharmacophore model generated recognized the common functional groups of known PDE10A inhibitors. In addition, molecular docking was used to calculate the binding affinity of ligand‑PDE10A interactions and to investigate the possible binding pattern. Virtual screening based on the pharmacophore model and molecular docking was performed to identify potential PDE10A inhibitors from S. flavescens. The results demonstrated that nine hits from S. flavescens were potential PDE10A inhibitors, and their biological activity was further validated using literature mining. A total of two compounds were reported to inhibit cyclic adenosine monophosphate phosphodiesterase, and one protected against glutamate‑induced oxidative stress in the CNS. The remaining six compounds require further bioactivity validation. The results of the present study demonstrated that this method was a time‑ and cost‑saving strategy for the identification of bioactive compounds from traditional Chinese medicine.
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Copy and paste a formatted citation
Spandidos Publications style
Fan HT, Guo JF, Zhang YX, Gu YX, Ning ZQ, Qiao YJ and Wang X: The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening. Mol Med Rep 17: 388-393, 2018.
APA
Fan, H., Guo, J., Zhang, Y., Gu, Y., Ning, Z., Qiao, Y., & Wang, X. (2018). The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening. Molecular Medicine Reports, 17, 388-393. https://doi.org/10.3892/mmr.2017.7871
MLA
Fan, H., Guo, J., Zhang, Y., Gu, Y., Ning, Z., Qiao, Y., Wang, X."The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening". Molecular Medicine Reports 17.1 (2018): 388-393.
Chicago
Fan, H., Guo, J., Zhang, Y., Gu, Y., Ning, Z., Qiao, Y., Wang, X."The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening". Molecular Medicine Reports 17, no. 1 (2018): 388-393. https://doi.org/10.3892/mmr.2017.7871
Copy and paste a formatted citation
x
Spandidos Publications style
Fan HT, Guo JF, Zhang YX, Gu YX, Ning ZQ, Qiao YJ and Wang X: The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening. Mol Med Rep 17: 388-393, 2018.
APA
Fan, H., Guo, J., Zhang, Y., Gu, Y., Ning, Z., Qiao, Y., & Wang, X. (2018). The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening. Molecular Medicine Reports, 17, 388-393. https://doi.org/10.3892/mmr.2017.7871
MLA
Fan, H., Guo, J., Zhang, Y., Gu, Y., Ning, Z., Qiao, Y., Wang, X."The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening". Molecular Medicine Reports 17.1 (2018): 388-393.
Chicago
Fan, H., Guo, J., Zhang, Y., Gu, Y., Ning, Z., Qiao, Y., Wang, X."The rational search for PDE10A inhibitors from Sophora flavescens roots using pharmacophore‑ and docking‑based virtual screening". Molecular Medicine Reports 17, no. 1 (2018): 388-393. https://doi.org/10.3892/mmr.2017.7871
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