Computational Drug Repurposing Predictions for Chikungunya Virus Protease

A computational study screened 1820 FDA-approved compounds against the Chikungunya virus nsP2 protease. The dataset contains molecular docking scores and simulation results, identifying eight top-scoring candidates including venetoclax and lapatinib. Quynh Mai Thai authored the study, which was last updated on 2026-05-29.

Use Cases

• Prioritizing drug candidates for experimental validation based on docking scores and molecular dynamics stability.
• Analyzing protein-ligand interaction patterns for the CHIKV nsP2pro active site.
• Comparing the relative energetic ranking of predicted inhibitors against a reference compound.
• Studying chemotype-dependent effects on catalytic environment perturbation.

Strengths

• Screening results for 1820 unique compounds are provided.
• Eight top-scoring compounds were identified with docking scores better than the reference inhibitor pantinin-1.
• Molecular dynamics simulations were performed to assess complex stability.
• Free energy perturbation calculations provided a relative energetic ranking.

Limitations

• Row count and specific column-level documentation are unknown, limiting suitability assessment.
• Data is derived from computational predictions and requires experimental biochemical validation.
• The dataset is small at 58.9 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Computational drug repurposing via molecular docking screens and molecular dynamics simulations.

Freshness

Last updated 2026-05-29 07:29:33; freshness should be verified.