106 Glycyrrhiza Glabra Phytocompounds Screened as Listeria monocytogenes Inhibitors

A study by Deepasree K. presents in silico screening results for 106 phytocompounds from liquorice (Glycyrrhiza glabra) against the ActA protein of Listeria monocytogenes. The dataset includes binding affinity scores from virtual screening and results from 100-nanosecond molecular dynamics simulations. The data was last updated on April 28, 2026.

Use Cases

• Virtual screening of natural compound libraries based on binding affinity scores.
• Molecular dynamics simulation analysis based on conformational stability data.
• Identifying potential lead compounds for anti-virulence therapies against Listeria monocytogenes.

Strengths

• Includes specific binding affinity values (e.g., -10.4 kcal/mol for Xambioona).
• Reports results from a 100-nanosecond molecular dynamics simulation.
• Focuses on a specific target (ActA protein) and pathogen (Listeria monocytogenes).

Limitations

• The dataset is a 34.8 KB DOCX file, indicating a very limited scope, likely a summary document rather than raw data.
• Row count and column-level documentation are unknown, which may limit suitability assessment.
• Data may reflect the methodological bias inherent to the specific in silico modeling approach described.

Provenance

Source

Deepasree K., published on figshare.

Collection Method

In silico methodology involving protein modeling, virtual screening, and molecular dynamics simulation.

Freshness

Last updated 2026-04-28 05:27:44; freshness should be verified.