GC-MS and LC-MS/MS profiling, antibacterial activity against Staphylococcus aureus, and docking study of Alpinia...

Alpinia calcicola Q.B.Nguyen & M.F.Newman (Zingiberaceae Martinov) remains an underexplored species despite its pharmacological potential. This study provides the first comprehensive investigation of the chemical profile and antibacterial properties of A. calcicola leaf essential oil and methanol extract. GC-MS analysis of the essential oil revealed a dominance of sesquiterpenoids, with tricyclo[5.2.2.0(1,6)]undecan-3-ol and isoshyobunone identified as the major components. Meanwhile, LC-MS/MS molecular networking of the methanol extract annotated 19 diverse metabolites, including distinct flavonoid derivates. In antibacterial assays against Staphyloccoccus aureus, the samples exhibited moderate activity: the methanol extract displayed a consistent MIC of 0.5 mg/mL (MBC: 2 mg/mL), while the essential oil showed MIC values ranging from 0.05 to 0.2% (v/v). Molecular docking and dynamics simulations predicted stable interactions between key identified terpenoids and flavonoids with bacterial enzymes, suggesting a putative multicomponent mechanism. These findings establish the chemical baseline for A. calcicola and highlight its potential for further pharmacological exploration within the Zingiberaceae family.