Exploring the bioactive compounds and molecular mechanisms of onion (Allium cepa L.) peels against prostate cancer through molecular docking and network pharmacology

A BSTRACT Studies have shown onion peels to have potential anticancer effects on prostate cancer (PCa) development but with limited understanding of the underlying mechanisms. Therefore, this study aimed to explore potential bioactive compounds, molecular mechanisms, target proteins, and synergistic interactions of onion peels against PCa development. This study employed literature searching and pharmacokinetic property prediction to identify candidate compounds in onion peels. Swiss Target Prediction and Similarity Ensemble Approach were used to screen for potential compounds’ targets, while GeneCards was searched for PCa related targets. Ten candidate compounds were identified, and target screening yielded 117 intersecting targets, used to construct protein–protein interaction (PPI) networks. Topological parameter analyses identified 21 core targets, while computationally enriched pathways include endocrine resistance, HIF 1 and PI3K–AKT signaling pathway, PCa, and pathways in cancer. Molecular docking was performed for all candidate compounds paired with each core target and revealed RAC alpha serine/threonine protein kinase 1 as the primary target, involved in all five highest affinity pairs: Quercetin, morin, isorhamnetin, kaempferol, and epicatechin. Potential essential amino acid residues included leucine 264, tryptophan 80, lysine 268, valine 270, threonine 211, and leucine 210. In conclusion, these findings provide computational evidence supporting the predicted underlying mechanisms, bioactive compounds, and targets potentially associated with the anticancer effects of onion peels in PCa development, although further experimental validation may be necessary.