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Updated: Feb 5, 2026

Identification of Mediators of T-cell Receptor Signaling via the Screening of Chemical Inhibitor Libraries
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AI-assisted identification of a novel Orthopoxvirus inhibitor targeting F13

Junwen Luan1,2, Annan Ming2, Wenbo Zhao2

  • 1Department of Clinical Laboratory Medicine, The First Affiliated Hospital of Shandong First Medical University & Shandong Provincial Qianfoshan Hospital, Jinan 250014, China.

Biosafety and Health
|February 4, 2026
PubMed

Insights

Artificial intelligence identified JCS-2022, a novel mpox virus (MPXV) inhibitor. This drug shows promise against orthopoxviruses, comparable to tecovirimat, and could accelerate infectious disease drug discovery.

Area of Science:

  • Virology
  • Computational Biology
  • Drug Discovery

Background:

  • Mpox virus (MPXV) treatment is critical for public health, yet drug development lags behind outbreak potential.
  • Orthopoxvirus research requires novel therapeutic strategies to address emerging infectious disease threats.

Purpose of the Study:

  • To identify novel small molecule inhibitors against Orthopoxvirus using artificial intelligence (AI).
  • To evaluate the efficacy of a newly identified compound, JCS-2022, as a potential anti-poxvirus therapeutic.

Main Methods:

  • Simulated Orthopoxvirus F13 protein structures using AlphaFold v2.0.
  • Employed MOE2019 software for molecular docking and identification of potential binding sites.
  • Conducted in vitro experiments to assess JCS-2022 efficacy, including plaque reduction and immunofluorescence assays.

Main Results:

  • Identified JCS-2022 as a promising inhibitor with structural similarities to tecovirimat.
  • JCS-2022 demonstrated a potent half maximal effective concentration (EC50) of 0.05430 μM against vaccinia virus (VACV).
  • JCS-2022 effectively inhibited VACV plaque formation and reduced viral actin tail formation in vitro.

Conclusions:

  • JCS-2022 is a strong candidate for a small molecule inhibitor against Orthopoxvirus infections.
  • AI-assisted drug discovery accelerates the identification of novel therapeutics for infectious diseases.
  • This study highlights the potential of computational methods in combating viral threats like mpox.
Keywords:
Artificial intelligence (AI)F13MpoxTecovirimatmpox virus (MPXV)

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