Cited by 23Computational Drug Discovery MethodsProtein Structure and DynamicsProtein Degradation and Inhibitors

Identification of Potential WSB1 Inhibitors by AlphaFold Modeling, Virtual Screening, and Molecular Dynamics Simulation Studies

Open access
Weng, Ye, Pan, Chenghao, Shen, Zheyuan, Chen, Sikang, Xu, Lei, Dong, Xiaowu, Chen, Jing·2022·Evidence-Based Complementary and Alternative Medicine

Abstract

WD40 repeat and SOCS box containing 1 (WSB1) consists of seven WD40 repeat structural domains at the N-terminal end and one SOCS box structural domain at the C-terminal end. WSB1 promotes cancer progression by affecting the Von Hippel–Lindau tumor suppressor protein (pVHL) and upregulating hypoxia inducible factor-1α (HIF-1α) target gene expression. However, the crystal structure of WSB1 has not been reported, which is not beneficial to the research on WSB1 inhibitors. Therefore, we focused on specific small molecule inhibitors of WSB1. This study applied virtual screening and molecular dynamics simulations; finally, 20 compounds were obtained. Among them, compound G490-0341 showed the best stable structure and was a promising composite for further development of WSB1 inhibitors.

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1155/2022/4629392

Cites

50 of 50 references verified0 citation errors · 0 not checkable

Statistics

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

  • In an end-to-end hepatocellular carcinoma example using Pharma.AI, disease-gene analyses identified CDK20 as a target.

    “Using an integrated platform (Pharma.AI), disease-gene analyses identified CDK20 as a target (PandaOmics), an AlphaFold2 model supplied the target structure, and a generative module (Chemistry42) produced approximately 9000 candidate molecules [102,103].”
  • The generative module Chemistry42 produced approximately 9000 candidate molecules.

    “Using an integrated platform (Pharma.AI), disease-gene analyses identified CDK20 as a target (PandaOmics), an AlphaFold2 model supplied the target structure, and a generative module (Chemistry42) produced approximately 9000 candidate molecules [102,103].”
  • Seven of the approximately 9000 candidate molecules were synthesized and tested; one showed promising activity in liver cancer cells and advanced as a lead, all within roughly 30 days from design initiation.

    “Seven of these molecules were synthesized and tested; one showed promising activity in liver cancer cells and advanced as a lead, all within roughly 30 days from design initiation.”

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Cites

Flagged first, then by citations

Cited by

Sorted by citations

Authors
Weng, Y., Pan, C., Shen, Z., Chen, S., Xu, L., Dong, X., & Chen, J.
Affiliations
  • Zhejiang Chinese Medical University (CN)
  • Zhejiang University (CN)
  • Jiangsu University of Technology (CN)
Corresponding author
Chen, Jing
Venue
Evidence-Based Complementary and Alternative Medicine
Publisher
Wiley
Published
2022-05-13
Volume
2022
Pages
1-11
ISSN
  • 1741-427X (ISSN-L)
  • 1741-4288
OpenAlex
W4280615389
Cited by
23
References
50
Citations by year
2026: 3 · 2025: 6 · 2024: 9 · 2023: 4 · 2022: 1
FWCI
2.71
Type
journal article
Language
en
Open access
Locations
  • Evidence-based Complementary and Alternative Medicine (publishedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Degradation and Inhibitors
Keywords
WSB1, WD40 repeats, SOCS box, small molecule inhibitors, von Hippel-Lindau protein, HIF-1α, tumor progression, protein structure prediction, virtual screening, molecular dynamics simulation

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review