Integrating network pharmacology to investigate the molecular mechanism underlying the antibacterial action of lavender essential oil

Background Lavender ( Lavandula ), a perennial plant in the Lamiaceae family, produces essential oil with natural antibacterial activity. However, the precise antibacterial mechanism of this essential oil remains incompletely understood. Methods and Materials This study analyzed essential oils from Lavandula × intermedia (Xinxun 4) and three Lavandula angustifolia cultivars ( 'Xinxun 1', 'Xinxun 2', 'Xinxun 3') using GC/MS. An integrated approach combined network pharmacology, molecular docking simulations, and in vitro experiments was used to elucidate the antibacterial potential. Intersection analysis compared 1602 disease-related targets with 440 lavender essential oil targets. Protein-protein interaction (PPI) network analysis identified 27 overlapping targets, which underwent gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) enrichment analyses to uncover biological functions and pathways. Molecular docking assessed binding affinity between key constituents of lavender essential oil (LEO) and target proteins of human being. In vitro experiments evaluated the inhibitory effects of LEO on Staphylococcus aureus . Results GC/MS identified 68 components in LEO. Network analysis revealed 136 potential antibacterial targets, with PPI analysis narrowing these to 27 core targets. GO/KEGG analyses indicated relevant biological functions and pathways. Molecular docking demonstrated high-affinity binding of the lavender constituents Neryl acetate and Geranyl acetate to the proteins PTGS2 and GSK3β, respectively, establishing them as core targets. In vitro experiments confirmed that LEO exhibited 2,2-diphenyl-1-picryl-hydrazyl (DPPH) radical scavenging activity and could induce malondialdehyde (MDA) accumulation in Staphylococcus aureus , as well as effectively inhibit bacterial growth. Conclusion These findings elucidate that lavender essential oil inhibits Staphylococcus aureus through the induction of oxidative stress, as evidenced by MDA accumulation, and via antioxidant activity, demonstrated by DPPH radical scavenging. Additionally, its active components may exert antibacterial effects by targeting potential human molecular targets, including PTGS2 and GSK3β.