Second-Generation Anti-Tubercular Squaramides: Molecular Structures and Bioactivity Data

Nada Mosallam published this dataset on figshare in April 2026. It contains molecular data for optimized squaramide compounds designed to inhibit Mycobacterium tuberculosis ATP synthase. The dataset includes bioactivity metrics such as potency and metabolic stability for lead compounds.

Use Cases

• Structure-activity relationship (SAR) modeling based on the described potency and metabolic stability of squaramide analogues.
• Virtual screening for ATP synthase inhibitors using the provided molecular structures.
• Predicting pharmacokinetic properties based on the in vitro and in vivo stability data mentioned in the description.
• Comparative analysis of drug resistance profiles against bedaquiline-resistant mutants based on the described MIC shifts.

Strengths

• Includes specific potency data, such as a 51 nM value for analogue 20j.
• Describes in vivo results from a chronic tuberculosis mouse model.
• Provides direct comparisons of drug resistance with bedaquiline, showing a 16-fold MIC shift.

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 small at 607.4 KB, indicating a limited scope of compounds or features.

Provenance

Source

figshare

Collection Method

Likely contains experimental results from lead optimization efforts in medicinal chemistry.

Time Range

The research timeframe is not specified.

Freshness

Last updated 2026-04-23 12:05:23; freshness should be verified.

Geography

The geographic scope of the research is not specified.