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Related Experiment Video

Updated: Jun 6, 2026

Identification of Mediators of T-cell Receptor Signaling via the Screening of Chemical Inhibitor Libraries
08:49

Identification of Mediators of T-cell Receptor Signaling via the Screening of Chemical Inhibitor Libraries

Published on: January 22, 2019

IKKβ inhibitor identification: a multi-filter driven novel scaffold.

Shanthi Nagarajan1, Hyunah Choo, Yong Seo Cho

  • 1Neuro-Medicine Center, Life/Health Division, Korea Institute of Science and Technology, PO Box 131, Cheongryang, Seoul 130-650, Republic of Korea. shanthi.bi@gmail.com

BMC Bioinformatics
|November 26, 2010
PubMed
Summary
This summary is machine-generated.

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Researchers identified a novel small molecule inhibitor for Inhibitor kappa B kinase beta (IKKβ) using virtual screening. This discovery offers a new avenue for developing potent anti-inflammatory drugs.

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Molecular biology

Background:

  • Nuclear factor kappa B (NF-κB) dysregulation is implicated in autoimmune disorders and cancer.
  • Inhibitor kappa B kinase beta (IKKβ) is a key regulator of NF-κB and a target for anti-inflammatory drug development.

Purpose of the Study:

  • To identify novel small molecule inhibitors of IKKβ using computational methods.
  • To explore the potential of virtual screening for drug discovery against IKKβ.

Main Methods:

  • Employed ligand- and structure-based virtual screening (VS) on the ChemDiv database (0.7 million compounds).
  • Utilized 3D-QSAR pharmacophore modeling, recursive partitioning (RP), and docking filters for sequential screening.
  • Conducted IKKβ enzyme inhibition assays on selected compounds.

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Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays

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Identification of Novel CK2 Kinase Substrates Using a Versatile Biochemical Approach
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Identification of Novel CK2 Kinase Substrates Using a Versatile Biochemical Approach

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Last Updated: Jun 6, 2026

Identification of Mediators of T-cell Receptor Signaling via the Screening of Chemical Inhibitor Libraries
08:49

Identification of Mediators of T-cell Receptor Signaling via the Screening of Chemical Inhibitor Libraries

Published on: January 22, 2019

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays
13:22

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays

Published on: October 23, 2019

Identification of Novel CK2 Kinase Substrates Using a Versatile Biochemical Approach
11:11

Identification of Novel CK2 Kinase Substrates Using a Versatile Biochemical Approach

Published on: February 21, 2019

Main Results:

  • Identified a novel small molecule inhibitor of IKKβ with an IC50 value of 20.3μM.
  • Successfully screened a large chemical database to pinpoint potential drug candidates.

Conclusions:

  • The identified compound is a novel IKKβ inhibitor.
  • Further optimization of this hit compound could lead to a more potent anti-inflammatory agent.