Unlocking the Potential of Origanum Grosii Essential Oils: A Deep Dive into Volatile Compounds, Antioxidant, Antibacterial, and Anti-Enzymatic Properties within Silico Insights

The present study aimed to comprehensively characterize the volatile compounds from the aerial parts of Origanum grosii and evaluate their potential as antioxidants and enzyme inhibitors through both in vitro and in silico approaches. The essential oil's volatile constituents were identified using Gas Chromatography-Mass Spectrometry (GC-MS) analysis, revealing carvacrol (31 %), p-cymene (18.59 %), thymol (12.31 %), and ɣ-terpinene (10.89 %) as the major compounds. The antioxidant capacity was measured using three distinct assays. Notably, Origanum grosii essential oil (OGEO) exhibited significant antioxidant activity, with IC50 values of 55.40±2.23, 81.65±3.26, and 98.04±3.87 μg/mL in DPPH, ABTS, and FRAP assays, respectively. The antibacterial activity was evaluated against both Gram-positive and Gram-negative bacterial strains, including Escherichia coli ATCC 25922, Staphylococcus aureus ATCC 29213, Pseudomonas aeruginosa IH, and Listeria monocytogenes ATCC 13932. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) were determined using the broth microdilution method. The inhibitory effects of OGEO were also assessed against enzymes implicated in human pathologies, including α-glucosidase, α-amylase, tyrosinase, and acetylcholinesterase (AChE). OGEO demonstrated notable inhibitory activity with IC50 values of 49.72±1.64, 60.28±2.13, 97.14±5.15, and 119.42±2.97 μg/mL against elastase, α-glucosidase, tyrosinase, and α-amylase, respectively. Additionally, OGEO exhibited anti-AChE and anti-BChE effects, with values of 7.49±0.83 and 1.91±0.77 mg GALAE/g, respectively. The MIC values were 0.125 μg/mL for E. coli, P. aeruginosa, and S. aureus, and 0.25 μg/mL for L. monocytogenes, while MBC values ranged from 0.25 to 0.5 μg/mL. Compared to chloramphenicol (MIC: 8–16 μg/mL, MBC: 32–64 μg/mL), OGEO showed significantly stronger antibacterial effects. In silico analysis further supported the strong binding affinities of the major compounds to the target enzymes. Overall, OGEO shows promise as a natural agent with potential applications in the food, pharmaceutical, and cosmetic industries.