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Virtual Screening and MD Simulation-Driven Discovery of USP7 Inhibitors BML-284.

Tianyi Liu1, Wenxin Yan1,2, Xuejiao Hu1,2

  • 1Department of Pharmacy, Women and Children's Hospital of Dalian University of Technology, Dalian, Liaoning 116012, China.

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|March 9, 2026
PubMed
Summary
This summary is machine-generated.

Researchers identified BML-284 as a potent USP7 inhibitor for treating high-risk neuroblastoma (NB). This drug targets the USP7-N-Myc axis, showing significant anti-NB activity and offering a new therapeutic candidate.

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Area of Science:

  • Oncology
  • Pharmacology
  • Biochemistry

Background:

  • High-risk neuroblastoma (NB) has a poor prognosis, with limited treatment options.
  • Directly targeting N-Myc is challenging due to its lack of binding pockets.
  • USP7, a deubiquitinase stabilizing N-Myc, presents a viable therapeutic target.

Purpose of the Study:

  • To identify and validate novel USP7 inhibitors for high-risk neuroblastoma treatment.
  • To investigate the mechanism of action of identified inhibitors.
  • To evaluate the therapeutic potential of BML-284 in preclinical models.

Main Methods:

  • Multistage virtual screening (HTVS/SP/XP docking + MM/GBSA) of a 7322-compound library.
  • Molecular dynamics (MD), steered molecular dynamics (SMD), and umbrella sampling (US) simulations.
  • In vitro assays including IC50 determination, cell proliferation (EdU), colony formation, migration, apoptosis markers, and DARTS experiments.

Main Results:

  • BML-284 demonstrated high affinity and stability for USP7.
  • BML-284 effectively inhibited MYCN-amplified and nonamplified NB cells (IC50: 0.6278-1.410 μmol/L).
  • BML-284 suppressed NB cell proliferation, colony formation, and migration, and induced apoptosis by downregulating USP7, N-Myc, MDM2, BCL-2 and upregulating Cleaved PARP-N/PARP.

Conclusions:

  • BML-284 is a potent USP7 inhibitor with significant anti-neuroblastoma activity.
  • BML-284 exerts its effects by targeting the USP7-N-Myc axis.
  • BML-284 represents a promising therapeutic candidate for high-risk neuroblastoma.