Essential oils of <i>Origanum compactum</i> Benth: Chemical characterization, <i>in vitro</i>, <i>in silico</i>, antioxidant, and antibacterial activities

Abstract This study was performed to investigate the phytochemical profile, and the, in vitro, and, silico, antioxidant antibacterial properties of essential oil (EO) extracted from Origanum compactum . EO screening examined by gas chromatography coupled mass spectrometry. The potential, vitro , assessed using reducing power(FRAP), free 2,2 diphenylpicrylhydrazyl (DPPH) radical scavenging total capacity tests. Antibacterial against two Gram (−) (+) bacteria were minimal inhibitory concentration (MIC) disc diffusion methods. By use molecular docking, activities oregano also tested. Thymol (75.53%) major compound among nine compounds identified followed carvacrol (18.26%). Oregano showed an important capacity, as tested FRAP DPPH assays, with EC 50 IC values 13.300 ± 0.200 0.690 0.062 mg/mL, respectively. same has a 173.900 7.231 mg AAE/g EO. results significant activity all bacteria, especially S. aureus (MIC = 0.25 mg/mL) B. subtilis 0.06 mg/mL). In silico most active molecule nicotinamide adenine dinucleotide phosphate oxidase (2CDU) nucleoside diphosphate kinase (3Q8U) glide score −6.082, −6.039 kcal/mol, Regarding inhibition E. coli beta-ketoacyl-[acyl carrier protein] synthase (1FJ4), piperitenone −7.112 kcal/mol. light obtained, Moroccan species can be used promising natural food conservatives agent fight antibiotic-resistant nosocomial microbes.