Pyrimidoindole Derivative Structures for Antibacterial Drug Discovery

Published in 2026 by Yuzhi Liu, this dataset contains 3D molecular structure files for a series of pyrimido[4,5‑b]indole derivatives designed to combat multidrug-resistant Gram-negative bacteria. It includes the structure of the lead compound, designated 65, which demonstrated potent antibacterial activity and improved pharmacokinetic properties.

Use Cases

• Analyze the 3D atomic coordinates of compound 65 to understand its binding interactions with bacterial DNA gyrase ATP-binding sites.
• Use the PDB files for molecular docking studies to predict the activity of new pyrimidoindole scaffold modifications.
• Compare the structural features of derivative compounds to identify correlations with reduced hERG inhibition liability.
• Employ the structures as a benchmark set for virtual screening campaigns targeting multidrug-resistant Gram-negative pathogens.

Strengths

• Includes the 3D structure of a lead compound (65) with demonstrated in vivo efficacy against MDR bacteria.
• Data is recent, published in 2026, reflecting current research in antibiotic discovery.

Limitations

• The dataset is very small at 268.2 KB, indicating a limited number of molecular structures, likely focused on a single chemical series.
• No associated tabular data (e.g., MIC values, pharmacokinetic parameters) is provided alongside the structural files, limiting direct quantitative analysis.

Provenance

Source

Yuzhi Liu via figshare.

Collection Method

Created through structure-based scaffold modification and computer-aided drug design (CADD) optimization, as described in the associated research.

Freshness

Last updated in April 2026.