Rhodanine-Inspired Dual-Action Mycobacterium Tuberculosis Inhibitor Compounds

A 2026 study by Haofan Shao details a pharmacophore fusion strategy to design dual-action Mycobacterium tuberculosis protein tyrosine phosphatase B inhibitors. The dataset includes molecular docking results and biological activity data for synthesized compounds. The most promising compound, designated 4, exhibited an IC50 of 0.19 μM for MptpB inhibition and a MIC of 1.94 μg/mL for antituberculosis activity.

Use Cases

• Training predictive models for MptpB inhibitor activity based on compound structure
• Benchmarking docking studies against the conserved binding mode described
• Identifying lead compounds for further development based on the reported IC50 and MIC values
• Studying structure-activity relationships for nitroimidazooxazine/oxazole core derivatives

Strengths

• Includes specific potency metrics for the lead compound (IC50: 0.19 μM, MIC: 1.94 μg/mL)
• Reports high selectivity over human PTP1B (345-fold) and excellent metabolic stability
• Contains results from a macrophage infection model comparing performance to Rifampicin and Pretomanid

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 at 339.6 KB, indicating limited scope

Provenance

Source

figshare

Collection Method

Experimental synthesis and biological testing, as described in the associated research.

Freshness

Last updated 2026-05-06 18:09:54; freshness should be verified