Psychoactive Substance Use among People Living With HIV/AIDS (PLHIV) Accessing Care at Nigerian Institute of Medical Research, Lagos, South-Western Nigeria
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Abstract
Background: Breast cancer remains the leading cause of cancer-related mortality among women globally, necessitating novel multi-target therapeutic strategies. This study employed an integrated network pharmacology and molecular docking approach to elucidate the anti-breast cancer mechanisms of Vernonia amygdalina (bitter leaf).
Methods: Five bioactive phytochemicals, 11,13-dihydrovernodalin, hydroxyvernolide, vernodalin, vernolide, and vernomygdin were identified following ADMET and drug-likeness screening.
Results: Venn diagram analysis revealed 21 overlapping targets between V. amygdalina phytochemicals and breast cancer-associated genes. Protein–protein interaction network analysis identified Aurora Kinase A (AURKA) and Thymidylate Synthase (TYMS) as principal hub proteins (PPI enrichment p = 9.18 × 10??). Gene Ontology and KEGG pathway enrichment analyses implicated kinase activity, mitotic spindle regulation, and the PI3K-Akt, MAPK, and Ras signaling cascades as key modulated functions and pathways. Molecular docking confirmed strong binding affinities, with hydroxyvernolide and vernomygdin exhibiting the highest affinity toward TYMS (?8.6 kcal/mol) and 11,13-dihydrovernodalin toward AURKA (?8.0 kcal/mol).
Conclusion: These findings demonstrate that V. amygdalina exerts anti-breast cancer effects through a multi-component, multi-target mechanism, providing a strong computational rationale for further experimental validation.
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