C48: Potent Piperazine-Based BioA Inhibitors for Mycobacterium tuberculosis

A dataset detailing lead optimization studies for novel BioA inhibitors targeting biotin biosynthesis in Mycobacterium tuberculosis. The data was published by Qiang Liu on figshare in April 2026 and includes results for a series of designed compounds. The most potent candidate, C48, exhibited minimum inhibitory concentrations (MICs) ranging from 0.012 to 0.093 μM against drug-sensitive and drug-resistant Mtb strains.

Use Cases

• Structure-activity relationship (SAR) analysis based on the described rational drug design strategies (fluorine introduction, rotatable bond reduction, nitrogen incorporation).
• Evaluating biochemical properties and in vitro ADME profiles for a series of novel BioA inhibitors.
• Validating on-target engagement of drug candidates using data from tests against isogenic Mtb strains with BioA underexpressed or overexpressed.
• Comparing pharmacokinetic profiles and oral efficacy of piperazine-based inhibitor candidates.

Strengths

• Specific potency metrics are provided, with MICs for the lead candidate C48 ranging from 0.012 to 0.093 μM.
• Data includes evaluation against a panel of drug-sensitive and drug-resistant Mtb strains, suggesting relevance for drug resistance research.
• The dataset is associated with a published study detailing rational drug design and on-target validation experiments.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale statistical analysis.
• The dataset is very small at 3.1 KB, indicating limited scope, likely containing summary or key results rather than raw experimental data.

Provenance

Source

figshare, author Qiang Liu.

Collection Method

Likely contains results from designed, synthesized, and evaluated compounds as described in the associated publication.

Freshness

Last updated 2026-04-22 13:40:16; freshness should be verified.