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Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
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Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology

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Discovery of JMJD7 inhibitors with the aid of virtual screening and bioactivity evaluation

Wenqing Zhang1, Kan Li2, Tianqi Wang2

  • 1Key Laboratory of Drug Targeting and Drug Delivery System of Ministry of Education, West China School of Pharmacy, Sichuan University, Sichuan 610041, China.

Bioorganic & Medicinal Chemistry Letters
|May 28, 2021
PubMed

Insights

Researchers identified Cpd-3 as the first inhibitor of Jumonji-C domain-containing 7 (JMJD7), a protein linked to cancer. This discovery offers a promising starting point for developing new JMJD7-targeted cancer therapies.

Area of Science:

  • Biochemistry
  • Medicinal Chemistry
  • Oncology

Background:

  • Jumonji-C (JmjC) domain-containing 7 (JMJD7) is a 2-oxoglutarate (2OG)-dependent oxygenase implicated in disease, especially cancer.
  • Targeting JMJD7 is crucial for developing novel therapeutic strategies against various cancers.

Purpose of the Study:

  • To identify and characterize novel inhibitors of JMJD7.
  • To establish a foundation for drug discovery efforts targeting JMJD7.

Main Methods:

  • A consensus docking/scoring strategy was employed to screen chemical databases for potential JMJD7 inhibitors.
  • Bioactivity evaluation, including IC50 determination and biophysical assays, was performed on identified compounds.
  • Flexible docking simulations were used to elucidate the binding mode of the lead compound with JMJD7.
  • Cellular assays were conducted to assess the inhibitory activity of compounds against cancer cell lines.

Main Results:

  • Seven active compounds were identified, with Cpd-3 exhibiting the most potent inhibition (IC50 = 6.62 μM).
  • Biophysical assays confirmed the in vitro binding of Cpd-3 to JMJD7.
  • Flexible docking provided insights into the binding interactions between Cpd-3 and JMJD7.
  • Cpd-3 demonstrated significant inhibitory activity in cancer cell lines with high JMJD7 expression.

Conclusions:

  • Cpd-3 represents the first reported inhibitor of JMJD7.
  • This study provides a critical starting point for the development of JMJD7-targeted therapeutics for cancer treatment.
Keywords:
Consensus dockingEpigeneticsJMJD7Small molecule inhibitorVirtual screening

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