Licorice Chalcone Metabolomics and Network Pharmacology for Knee Osteoarthritis

A 2026 computational study by Wenqiang Qian integrates untargeted metabolomics and network pharmacology to explore licorice-derived compounds for knee osteoarthritis. UPLC-Q-TOF-MS/MS profiling identified 1,071 metabolites, and network analysis revealed 309 overlapping targets with osteoarthritis-related genes. The dataset likely contains results from molecular docking and dynamics simulations supporting multi-pathway intervention hypotheses.

Use Cases

• Identify potential bioactive compounds based on UPLC-Q-TOF-MS/MS metabolite profiling
• Analyze protein-target interactions using network pharmacology and topological analysis results
• Evaluate binding stability of candidate chalcones using molecular docking and dynamics simulation data
• Investigate multi-pathway effects on inflammation and apoptosis via PI3K-Akt and MAPK pathway enrichment

Strengths

• Profiling identified 1,071 metabolites, providing a broad chemical basis
• Network pharmacology analysis identified 309 overlapping targets between compounds and disease
• Molecular docking predicted binding energies ≤ -8.4 kcal mol⁻¹ for key chalcones

Limitations

• Column-level documentation is absent; field semantics must be inferred after download
• Row count is unknown, which may limit suitability assessment
• Data may reflect computational model bias inherent to the simulation methods

Provenance

Source

figshare

Collection Method

Integrative computational analysis combining UPLC-Q-TOF-MS/MS profiling, network pharmacology, and molecular dynamics simulations.

Freshness

Last updated 2026-05-21 05:42:34