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Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed

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  • 1Structural Genomics Consortium, University of Toronto, Ontario M5G 1L7, Canada.

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Researchers identified a selective compound targeting WD40 repeat-containing protein 91 (WDR91), a key factor in endosome transport and viral infections. This discovery offers new chemical tools for therapeutic development.

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Area of Science:

  • Biochemistry
  • Molecular Biology
  • Drug Discovery

Background:

  • WD40 repeat-containing protein 91 (WDR91) is crucial for endosome trafficking, including fusion and recycling.
  • WDR91 has emerged as a significant host factor in viral infections, highlighting its therapeutic relevance.

Purpose of the Study:

  • To discover novel chemical tools targeting WDR91 for potential therapeutic applications.
  • To explore the structure-activity relationship of WDR91 ligands.

Main Methods:

  • DNA-encoded chemical library (DEL) selection against the WDR domain of WDR91.
  • Machine learning prediction of ligands from the Enamine REAL database.
  • Surface plasmon resonance (SPR) for binding affinity determination.
  • Co-crystal structure analysis and mass spectrometry for covalent adduct confirmation.

Main Results:

  • Identification of a selective WDR91 inhibitor, compound 1, with a KD of 6 ± 2 μM.
  • Co-crystal structure revealed compound 1 binds to a WDR91 side pocket near cysteine 487.
  • Discovery of covalent analogues 18 and 19 with confirmed adduct formation.

Conclusions:

  • The identified compounds 1, 18, and 19 serve as valuable chemical probes for WDR91.
  • Structural and SAR insights facilitate the design of potent and selective WDR91 modulators.
  • This research paves the way for evaluating WDR91's therapeutic potential in viral infections and other diseases.