Rhodanine-Inspired Dual-Action Mycobacterium Tuberculosis Inhibitors

A dataset describes compounds designed to inhibit Mycobacterium tuberculosis protein tyrosine phosphatase B (MptpB). The data likely contains results from docking studies and biological assays, including IC50 and MIC values. It was authored by Haofan Shao and last updated on 2026-05-06.

Use Cases

• Train models to predict inhibitor potency based on pharmacophore fusion strategy described.
• Analyze structure-activity relationships for compounds integrating rhodanine and nitroimidazole cores.
• Benchmark docking results against experimental MptpB inhibition and antituberculosis activity data.
• Evaluate compound selectivity based on the described comparison to human PTP1B.

Strengths

• Includes specific potency metrics for a lead compound (IC50: 0.19 μM, MIC: 1.94 μg/mL).
• Describes a validated pharmacophore fusion strategy for dual-action inhibitor design.
• Compares compound performance to established drugs (Rifampicin, Pretomanid) in an infection model.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Results from computational docking and biological assays described in the associated research.

Freshness

Last updated 2026-05-06 18:09:52; freshness should be verified.