MVTs: Novel Metronidazole-Berberine Conjugates for Antibacterial Research

A collection of molecular structures for novel antibacterial compounds. The dataset contains Protein Data Bank (PDB) files for metronidazolyl vinylthiazolidionyl tetrahydroberberines (MVTs), synthesized by Yu Zhou. The data was last updated on 2026-05-26.

Use Cases

• Molecular docking studies based on the novel structural skeleton of MVTs described.
• Analysis of structure-activity relationships based on the reported antibacterial performance against S. aureus.
• Computational modeling of drug-protein interactions based on the described multitargeting effects, including DNA intercalation.
• Comparative bioactivity studies based on the reported MIC values relative to norfloxacin and berberine.

Strengths

• Dataset is focused on a specific, novel class of antibacterial compounds (MVTs).
• Description provides specific biological activity data, including MIC values and fold-increases in potency.
• File format (PDB) is a standard for representing 3D molecular structures.

Limitations

• The dataset is very small (27.3 KB), indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Synthesized and characterized in a medicinal chemistry study.

Freshness

Last updated 2026-05-26 08:05:51; freshness should be verified.