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Abstract Satureja horvatii (Lamiaceae) is a plant species known for its essential oil rich in terpenes. Terpenes are a structurally diverse class of secondary metabolites exhibiting a wide range of biological effects, including antioxidant activity. Nicotinamide-dinucleotide-phosphate oxidase (NADPH oxidase) is a membrane-bound electron-transport enzyme responsible for the generation of reactive oxygen species that are major contributors to oxidative damage underlying various pathological conditions, including cancer, cardiovascular, neurodegenerative, and inflammatory diseases. Inhibition of NADPH oxidase offers a promising therapeutic strategy for combating these conditions. This study aimed to explore the inhibitory potential of S. horvatii essential oil components against NADPH oxidase through molecular docking and assess their absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties using in silico approaches. The molecular docking simulations were performed using the AutoDock4.2.3 software package, while the ADMET properties of compounds were evaluated using the pkCSM program. Among the 13 terpene compounds, carvacrol, α-terpinene, β-caryophyllene, thymol, p-cymene, and α-thujene showed notable antioxidant potential, with binding energies ranging from −7.09 to −4.89 kcal/mol. The ADMET study revealed a favorable pharmacological profile for most investigated compounds, except for α-terpineol, carvacrol, and thymol. The computational study demonstrated that S. horvatii essential oil components may target the NADPH oxidase and offer a potential therapeutic strategy for the management of conditions associated with oxidative stress.
Gligorić et al. (Tue,) studied this question.