Combining GC-MS, network pharmacology, and molecular docking to explore the biofilm inhibition and antibacterial effects of Hyssopus cuspidatus Boriss essential oil on Staphylococcus aureus ATCC 6538.

The essential oil of Hyssopus cuspidatus Boriss (HC B) exhibits diverse pharmacological properties, yet its antibacterial mechanisms remain underexplored. This study identified 59 compounds, predominantly ketones, via GC-MS analysis, and demonstrated potent anti-Staphylococcus aureus (S. aureus) activity with an MIC of 7.8125 mg/mL and an MBC of 62.5 mg/mL. The essential oil significantly suppressed acid production, lactate dehydrogenase (LDH) activity, and biofilm formation in S. aureus. Crystal violet staining confirmed the disruption of preformed biofilms at MIC concentrations. Through molecular docking and kinetic simulations, key bioactive components (e.g. α-gurjunene, cuminal, terpineol) were predicted to target inflammation and oxidative stress-related genes (PTGS2, MAOA/B, RELA, HSP90AA1), suggesting a multimodal antibacterial mechanism. These findings reveal the novel potential of HCB essential oil as a natural anti-biofilm and anti-virulence agent against S. aureus.