Novel bioactive peptides from ginger rhizome: integrating in silico and in vitro analysis with mechanistic insights through molecular docking

Ginger (Zingiber officinale) is widely recognised for its functional benefits, primarily attributed to its diverse phytochemicals. However, its proteome remains largely unexplored. This study hypothesised that isolated peptides may exhibit different bioactivities or more targeted mechanisms of action and could be investigated at a molecular level. Proteins were enzymatically hydrolysed under five conditions, and peptides were identified using LC-MS/MS. In silico screening suggested antioxidant, ACE-inhibitory, and antibacterial properties, further assessed through molecular docking and in vitro validation. 41 potentially bioactive peptides were identified. In vitro assays confirmed these properties for selected peptides, P1 (GSPVWIIPEPT), P2 (FASYPVKK), P3 (GPEKIFYDGPYL), and P4 (IAISPSYPIK). Notably, P4 exhibited potent mixed-type ACE-inhibition and bacteriostatic effects. Molecular docking provided mechanistic insights into these interactions. These findings highlight ginger as a promising source of bioactive peptides while underscoring the need to complement AI tools with in vitro and in vivo validations due to observed discrepancies.