Structure-Guided Discovery of WRN Helicase Inhibitors for MSI-H Tumors

A collection of molecular structure files for two classes of Werner Syndrome RecQ helicase inhibitors, including spirocyclic compounds and benzo-fused heterocyclic analogs. The dataset contains Protein Data Bank (PDB) files totaling 763.5 KB, authored by Qibang Sui and last updated in June 2026. It documents the rational design of inhibitors like Q15, which demonstrated potent in vitro activity and favorable oral pharmacokinetic properties.

Use Cases

• Molecular docking studies based on the structural features of the WRN-HRO761 complex described in the dataset.
• Structure-activity relationship analysis for the spirocyclic and benzo-fused heterocyclic inhibitor classes mentioned.
• Comparative modeling of pharmacokinetic properties for orally bioavailable WRN inhibitors like Q15.
• Virtual screening for novel WRN inhibitors targeting the solvent-exposed region described in the research.

Strengths

• Dataset includes specific, rationally designed inhibitor classes (spirocyclic compounds and benzo-fused heterocyclic analogs).
• Files are in the standardized Protein Data Bank (PDB) format, facilitating use in structural biology software.
• Research describes a promising candidate (Q15) with in vivo efficacy data, including complete tumor regression at 40 mg/kg.

Limitations

• Row count and column-level documentation are unknown, limiting suitability assessment.
• The dataset is small (763.5 KB), indicating a limited scope of molecular structures.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Likely generated from rational drug design and structural biology experiments.

Freshness

Last updated 2026-06-03 18:37:24; freshness should be verified.