FemA Protein Structure Assessment and Phytocompound Docking Data

Computational analysis data for the aminoacyltransferase FemA protein from Staphylococcus aureus, used for drug and vaccine candidate screening. The dataset includes molecular docking and dynamics simulation results for 1100 phytocompounds from 54 plants, compared against the control drug Doxycycline. The data was created by Md. Nazmussakib Shuvo and published on figshare in April 2026.

Use Cases

• Compare binding affinity scores (e.g., -7.78 Kcal/mol for Paulownin) and MM-GBSA scores (-39.74 ± 6.05 Kcal/mol) across phytocompounds to prioritize drug candidates.
• Analyze molecular dynamics simulation metrics like RMSD (1.11 Å), RMSF (1.594 Å), and hydrogen bond counts (3) to assess protein-ligand complex stability.
• Evaluate the constructed multi-epitope vaccine's predicted immune response using simulation outputs for RMSF (4.247 Å), SASA (228.48 nm²), and radius of gyration (33.76 Å).
• Screen phytocompounds from the NPASS database based on ADMET properties and drug-likeness criteria for initial candidate filtering.

Strengths

• Includes results for 1100 phytocompounds sourced from 54 different plants.
• Provides specific, comparative numerical results for key binding and stability metrics against a control drug (Doxycycline).
• Dataset is openly available under a CC-BY-4.0 license.

Limitations

• Dataset is very small at 5.5 KB, indicating limited scope and likely summary-level results rather than raw simulation data.
• All findings are derived from in silico computational studies and lack experimental validation.
• The specific row count and column structure of the underlying XLS file are unknown.

Provenance

Source

figshare, authored by Md. Nazmussakib Shuvo.

Collection Method

Data generated through computational techniques including molecular docking, dynamics simulations (RMSD, RMSF, SASA, Rg), and MM-GBSA analysis.

Time Range

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Freshness

Last updated in April 2026.

Geography

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