Volatile profile and multitarget in silico evaluation of Agrimonia eupatoria L. essential oil and infusion

Agrimonia eupatoria L. is a medicinal plant used in traditional medicine in Bulgaria and other European countries. Recently, the volatile profile of the essential oil and infusion obtained from the dried aerial parts of A. eupatoria was analyzed, and their biological potential was determined through a multitarget in silico approach. Steam distillation, gas chromatography–mass spectrometry (GC-MS), and gas chromatography–flame ionization detection (GC-FID) were used to obtain and analyze substances. Molecular docking was performed on the major compounds from both extracts against cyclooxygenase-2 (COX-2), monoamine oxidase B (MAO-B), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE)—enzymes associated with neuroinflammation. Seventeen volatile compounds were identified, with a significant difference between the two profiles. The extraction method influenced the composition of the preparations: nonpolar substances, such as hexahydrofarnesyl acetone and β-bisabolene, predominated in the oil, while more polar compounds, such as linalool, prevailed in the infusion. Isophytol and hexahydrofarnesyl acetone exhibited the best binding affinities against the target enzymes in silico , suggesting potential anti-inflammatory, antioxidant, and neuroprotective effects.