MM-PBSA Protein-Ligand Binding Free Energy Calculations for 57 Bioactive Compounds

Amir Ali's dataset provides molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) calculations for protein-ligand binding free energies. The data, last updated in April 2026, is stored in a 9.5 KB XLS file. It appears to focus on evaluating compounds from Caralluma tuberculata for managing type 2 diabetes.

Use Cases

• Validate MM-PBSA methodology based on the described approach for calculating binding free energies.
• Compare binding affinities for bioactive compounds based on the mention of 57 traditionally used compounds.
• Investigate therapeutic efficacy for diabetes management based on the described focus on alpha-glucosidase and amylase.
• Analyze system stability in molecular dynamics simulations based on the mention of confirming system stability.

Strengths

• Data is openly licensed under CC-BY-4.0.
• File size is 9.5 KB, indicating a focused and manageable dataset.
• Platform tags suggest the dataset contains results for 57 bioactive compounds.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare, author Amir Ali.

Collection Method

Likely generated via computational molecular dynamics and MM-PBSA calculations.

Time Range

Update date is 2026-04-03; creation date is unknown.

Freshness

Last updated 2026-04 03 17:42:51; freshness should be verified.

Geography

null