Integrated Molecular Docking and Network-Based Analysis Reveals Multitarget Interaction Patterns of Nutraceutical...

Area of Science:

• Biochemistry
• Bioinformatics
• Pharmacology

Background:

• Intervertebral disc degeneration (IVDD) involves inflammation, extracellular matrix (ECM) degradation, and cellular dysfunction.
• The multitarget mechanisms of nutraceuticals in IVDD molecular networks are not fully understood.

Purpose of the Study:

• To computationally evaluate the multitarget effects of five nutraceuticals (resveratrol, quercetin, melatonin, curcumin, baicalein) on IVDD-associated molecular targets.
• To elucidate the molecular network interactions of these compounds within the context of IVDD.

Main Methods:

• Utilized an in silico framework combining molecular docking and network-based analyses.
• Assessed binding affinities and interaction profiles of nutraceuticals against IVDD targets.
• Performed protein-protein interaction (PPI) network construction, Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses.

Main Results:

• Molecular docking revealed binding energies between -4.59 and -13.25 kcal/mol.
• Curcumin and quercetin demonstrated plausible docking interactions with selected IVDD targets.
• Network analysis identified key inflammatory regulators (NFKB1, IL6, TNF) and ECM components (ACAN, COL2A1) as central nodes.

Conclusions:

• Nutraceuticals exhibit a distributed, multitarget interaction pattern within IVDD molecular networks.
• The integrated approach provides a systems-level framework for understanding nutraceutical effects in IVDD.
• Findings are hypothesis-generating and require experimental validation to confirm pharmacological effects.