Deciphering the Multi-Target Anti-Breast Cancer Mechanisms of Vernonia amygdalina (Bitter Leaf) through Network Pharmacology and Molecular Docking
Breast cancer remains a leading cause of cancer-related mortality among women, and multi-target plant-derived therapies are an active area of discovery. This paper uses network pharmacology and molecular docking to examine how phytochemicals from Vernonia amygdalina (bitter leaf) may act against breast cancer-associated proteins.
Approach
Five bioactive compounds (11,13-dihydrovernodalin, hydroxyvernolide, vernodalin, vernolide, and vernomygdin) were retained after ADMET and drug-likeness screening. Overlapping targets between these phytochemicals and breast cancer genes were mapped, then analysed through protein-protein interaction networks, Gene Ontology, and KEGG pathway enrichment.
Key findings
- 21 overlapping targets were identified between V. amygdalina phytochemicals and breast cancer–associated genes.
- Aurora Kinase A (AURKA) and Thymidylate Synthase (TYMS) emerged as principal hub proteins.
- Enriched functions included kinase activity and mitotic spindle regulation, with PI3K-Akt, MAPK, and Ras signalling among the implicated pathways.
- Docking showed strong predicted affinities, including hydroxyvernolide and vernomygdin toward TYMS (−8.6 kcal/mol) and 11,13-dihydrovernodalin toward AURKA (−8.0 kcal/mol).
The study provides a computational rationale for further experimental validation of bitter leaf as a multi-component, multi-target anti-breast cancer candidate.