Chemical composition and acetylcholinesterase inhibitory potential, in silico, of Myrciaria floribunda (H. West ex Willd.) O. Berg fruit peel essential oil

Essential oils (EOs) are volatile compounds obtained from aromatic plants that can act as modulators of neurological systems. Several neurodegenerative diseases have been correlated with changes in the cholinergic system. Myrciaria floribunda (H. West ex Willd.) O. Berg (Myrtaceae) was chosen to investigate its biological potential for treating neurodegenerative diseases. M. floribunda fruit peel essential oil (MfEO) was collected for analysis. In this study, the chemical composition and in silico acetylcholinesterase inhibitory activities were determined. The results revealed the presence of 26 (96.86%) compounds obtained for GC/MS, of which the major compounds were the following: delta-Cadinene (26.8%), gamma-Cadinene (15.69%), gamma-Muurolene (6.21%), alpha-Selinene, alpha-Muurolene (6.11%) and (E)-Caryophyllene (5.54%). The ADMET analysis showed that MfEO compounds have a predicted lethal dose 628 times higher than neostigmine. The molecular docking results between the major components of MfEO and the enzyme acetylcholinesterase resulted in an average energy minimization of -6.6 Kcal/mol when the two structures coupled. In the assay of acetylcholinesterase activity, M. floribunda fruit peel oil presented an IC50 of 0.08 mu g/ml and 23 mu g/ml for commercial AChE of E. electricus and that extracted from C. rhizophorae, respectively. MfEO showed enzymatic inhibition and other relevant information of bioactive compounds. This study provides the first report of the chemical composition of the fruit peel essential oil of M. floribunda and highlights the promising results obtained through in silico analysis and the inhibitory potential of AChE through an in vitro assay.