Structure-Guided Optimization of Novel Plasmodium KRS Inhibitors with Multistage Activity

A dataset from a drug discovery project targeting Plasmodium lysyl-tRNA synthetase (KRS) for malaria treatment. The data, authored by Barbara Forte and last updated in June 2026, likely contains results from biochemical screening and structure-guided optimization of fused dihydropyrrolidino-pyrimidine compounds. It includes information on compounds with potent parasite growth inhibition, selectivity, and oral efficacy in a mouse model.

Use Cases

• Training QSAR models based on compound structures and biochemical activity data mentioned in the description.
• Analyzing structure-activity relationships (SAR) for KRS inhibitors based on the described lead optimization series.
• Benchmarking computational docking methods against structural information used to identify the basic KRS inhibitor (Compound 30).
• Prioritizing novel chemical scaffolds for antimalarial development based on described ligand efficiency and selectivity profiles.

Strengths

• Data is associated with a specific, well-defined drug discovery project against a validated malaria target (Plasmodium KRS).
• Description indicates compounds were evaluated for key preclinical properties, including biochemical selectivity (>1000-fold) and oral efficacy in a mouse model.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is very small (5.4 KB), indicating limited scope and likely a summary or subset of results.

Provenance

Source

figshare, authored by Barbara Forte.

Collection Method

Likely contains results from biochemical screening of the Global Health Chemical Diversity Library (GHCDL) and subsequent structure-guided lead optimization.

Freshness

Last updated 2026-06-02 13:45:38; freshness should be verified.