Phytochemical profile, antioxidant activity, inhibition of acetylcholinesterase and interaction mechanism of the major components of the Piper divaricattun essential oil obtained by supercritical CO2

摘要

The present study reports the use of supercritical CO2 at different combinations of temperature and pressure: (35 and 55) degrees C, and (100, 300, and 500) bar to obtain fractions of the essential oil Piper divaricatum The mass yields from extraction, chemical composition, antioxidant activity, and acetylcholinesterase (AChE) inhibitory activity were analyzed. The supercritical CO2 extraction showed better efficiency for obtaining essential oil compared with hydrodistillation. The isotherm of 55 degrees C/500 bar led to the highest mass yield (7.40 +/- 0.08) %. methyl eugenol was the compound with the highest concentration ranging from (48.01-61.85) %, and the fraction obtained in the condition of 35 degrees C/300 bar was the most effective regarding the antioxidant activity, with values of (34.69 +/- 1.38) % (DPPH) and (296.86 +/- 8.96) mgTrolox/mL (ABTS), respectively. Ligands, after molecular docking, exhibited molecular poses that promoted interactions with different residues of amino acids that are important for the enzymatic catalysis with His447.