Structure-Activity Relationship Studies for 1,3,4-Thiadiazole-Based Bacterial Carbonic Anh

A 5.2 KB dataset from figshare contains structure-activity relationship data for acetazolamide-based compounds targeting bacterial carbonic anhydrase. Author Prabhakara R. Tharra uploaded it in May 2026, detailing compounds tested for in vitro activity, ADME, and in vivo efficacy against Neisseria gonorrhoeae. The work culminated in identifying orally bioavailable lead compounds that significantly reduced bacterial load in a mouse model.

Use Cases

• Training QSAR models based on the described structure-activity relationship for thiadiazole derivatives
• Prioritizing lead compounds for further testing based on in vitro ADME and in vivo PK data mentioned in the description
• Analyzing the correlation between in vitro binding data (NgCAs) and in vivo efficacy results described for the mouse model
• Benchmarking new compound libraries against the reported in vivo efficacy of compounds 18 and 33

Strengths

• Includes in vivo pharmacokinetic and efficacy data from an infected mouse model, as described
• Compounds were evaluated for metabolic stability, oral bioavailability, and low cytotoxicity, as stated in the description
• Data is shared under a specific CC-BY-NC-4.0 license, clarifying reuse terms

Limitations

• Row count is unknown, which may limit suitability assessment for large-scale modeling
• Column-level documentation is absent; field semantics must be inferred after download
• Description metadata is limited; actual data quality requires manual inspection after download

Provenance

Source

figshare

Collection Method

Likely contains experimental results from chemical synthesis, in vitro assays, and in vivo mouse model studies described.

Time Range

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Freshness

Last updated 2026-05-06 09:34:18; freshness should be verified

Geography

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