Decoding the Bioactivity of Prunus armeniaca L. Essential Oil: Cheminformatics‐Supported Exploration of Its Antioxidant and Antibacterial Potential

ABSTRACT This study explores the antioxidant and antibacterial activities of Prunus armeniaca L. essential oil (PAEO) through the use of in vitro and in silico approaches. It also evaluates its predicted chemo‐computational toxicity and pharmacological profiles. The analysis using the gas chromatography–mass spectrometry method revealed the abundance of benzaldehyde. Moreover, PAEO exhibited a potent antioxidant activity demonstrated by its efficient scavenging effect on the 2,2‐diphenyl‐1 picrylhydrazyl radical (DPPH) (IC 50 = 43.5 µg/mL), a significant ferric ion reducing power activity (EC 50 = 51.22 µg/mL), and a total antioxidant capacity concentration (160.67 mg GAE/g EO). Microbiological assays, evaluated by minimal inhibitory concentrations (MICs), showed that PAEO exerts a powerful antibacterial activity against Staphylococcus aureus ATCC 6538, Listeria monocytogenes ATCC 19117, Salmonella enterica Typhimurium ATCC 10028, and Escherichia coli ATCC 8739. Molecular modeling simulations stipulated PAEO unveiled a multitarget mechanism of action by inhibiting vital bacterial pathways involved in cell division (FtsZ) and peptidoglycan synthesis of bacterial cell wall (MurE), as well as an antioxidant potential by hindering the function of xanthine oxidase and NADPH oxidase enzymes, with free energies of binding values (Δ G ) ranging from −6.1 to −7.1 kcal/mol. Furthermore, chemo‐computational toxicity assessments and pharmacological evaluations of PAEO components have confirmed their safety and efficacy.