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.