Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning Article Swipe
Shabbir Ahmad
,
Jin Xu
,
Jianwen A. Feng
,
Ashley Hutchinson
,
Hong Zeng
,
Pegah Ghiabi
,
Aiping Dong
,
Paolo A. Centrella
,
Matthew Clark
,
Marie-Aude Guié
,
John P. Guilinger
,
Anthony D. Keefe
,
Ying Zhang
,
Thomas Cerruti
,
John W. Cuozzo
,
Moritz von Rechenberg
,
Albina Bolotokova
,
Yanjun Li
,
P. Loppnau
,
Alma Seitova
,
Yen-Yen Li
,
Vijayaratnam Santhakumar
,
Peter J. Brown
,
Suzanne Ackloo
,
Levon Halabelian
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jmedchem.3c01471
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jmedchem.3c01471
WD40 repeat-containing protein 91 (WDR91) regulates early-to-late endosome conversion and plays vital roles in endosome fusion, recycling, and transport. WDR91 was recently identified as a potential host factor for viral infection. We employed DNA-encoded chemical library (DEL) selection against the WDR domain of WDR91, followed by machine learning to predict ligands from the synthetically accessible Enamine REAL database. Screening of predicted compounds identified a WDR91 selective compound 1, with a KD of 6 ± 2 μM by surface plasmon resonance. The co-crystal structure confirmed the binding of 1 to the WDR91 side pocket, in proximity to cysteine 487, which led to the discovery of covalent analogues 18 and 19. The covalent adduct formation for 18 and 19 was confirmed by intact mass liquid chromatography-mass spectrometry. The discovery of 1, 18, and 19, accompanying structure-activity relationship, and the co-crystal structures provide valuable insights for designing potent and selective chemical tools against WDR91 to evaluate its therapeutic potential.
Related Topics
Concepts
Endosome
Chemistry
Selection (genetic algorithm)
Computational biology
DNA
Ligand (biochemistry)
Chemical library
Drug discovery
Combinatorial chemistry
Enamine
Domain (mathematical analysis)
Small molecule
Biochemistry
Machine learning
Computer science
Biology
Cell
Catalysis
Mathematical analysis
Receptor
Mathematics
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jmedchem.3c01471
- OA Status
- green
- Cited By
- 15
- References
- 32
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4388961052
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4388961052Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1021/acs.jmedchem.3c01471Digital Object Identifier
- Title
-
Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine LearningWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-11-23Full publication date if available
- Authors
-
Shabbir Ahmad, Jin Xu, Jianwen A. Feng, Ashley Hutchinson, Hong Zeng, Pegah Ghiabi, Aiping Dong, Paolo A. Centrella, Matthew Clark, Marie-Aude Guié, John P. Guilinger, Anthony D. Keefe, Ying Zhang, Thomas Cerruti, John W. Cuozzo, Moritz von Rechenberg, Albina Bolotokova, Yanjun Li, P. Loppnau, Alma Seitova, Yen-Yen Li, Vijayaratnam Santhakumar, Peter J. Brown, Suzanne Ackloo, Levon HalabelianList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jmedchem.3c01471Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://doi.org/10.7270/q21n85k6Direct OA link when available
- Concepts
-
Endosome, Chemistry, Selection (genetic algorithm), Computational biology, DNA, Ligand (biochemistry), Chemical library, Drug discovery, Combinatorial chemistry, Enamine, Domain (mathematical analysis), Small molecule, Biochemistry, Machine learning, Computer science, Biology, Cell, Catalysis, Mathematical analysis, Receptor, MathematicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
15Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 8, 2024: 7Per-year citation counts (last 5 years)
- References (count)
-
32Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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