Chemical composition, anticholinesterase activity, and molecular docking studies of Piper baccatum Blume (Piperaceae) essential oil

Abstract

Piper baccatum is a woody climber and grows throughout the tropics mostly in Southeast Asia such as Thailand, Malaysia, Singapore, and Indonesia. The studies on essential oil composition and anticholinesterase activities were performed, along with molecular docking of all components. The essential oil was obtained by hydrodistillation and analyzed by GC-FID and GC-MS, while anticholinesterase activity was assessed using Ellman method. A total of 14 components were identified, representing 98.1% of the total composition of the essential oil. The major identified components were β-caryophyllene (30.7%), camphene (22.1%), eucalyptol (14.9%), γ-muurolene (6.9%), and α-pinene (5.3%). A moderate inhibitory effect was observed for acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with IC50 values of 80.5 and 96.4 μg/mL, respectively. Molecular docking studies of P. baccatum components with AChE and BChE revealed binding energy ranges of -5.6 to -8.5 Kcal/mol and -5.2 to -7.8 Kcal/mol, respectively, predominantly involving hydrophobic interactions with active site residues. Notably, β-caryophyllene and γ-muurolene exhibited superior binding energy profiles with both AChE and BChE compared to other components. The docking results underscore the potential of P. baccatum essential oil components as cholinesterase inhibitors, with implications for applications in food, aromatherapy, and pharmaceutical industries. The identified components, particularly β-caryophyllene and γ-muurolene, showcase promising attributes for further exploration in developing therapeutic interventions targeting cholinesterase-related conditions. This essential oil in general could be potentially used as a cholinesterase inhibitor with possible applications in food, aromatherapy, and pharmaceutical industries.