Cruz_2024_Molecules_29_

Volatile oils or essential oils (EOs) were extracted from three V. sebifera samples (labeled as A, B, and C) in September 2018 and February 2019; the extraction process involved hydrodistillation of the leaves. The chemical compositions of the EOs were analyzed using gas chromatography-mass spectrometry (GC/MS). The volatile components were identified by comparing their retention indices and mass spectra with standard substances documented in the literature (ADAMS). The antioxidant activity of the EOs was evaluated using 2, 2-diphenyl-1-picrylhydrazyl (DPPH), while their toxicity was assessed using Artemia salina Leach. Molecular docking was utilized to examine the interaction between the major constituents of V. sebifera EO and acetylcholinesterase (AChE), a molecular target linked to toxicity in A. salina models. The EO obtained from specimen A, collected in September 2018, was characterized by being primarily composed of (E,E)-alpha-farnesene (47.57%), (E)-caryophyllene (12.26%), and alpha-pinene (6.93%). Conversely, the EO from specimen A, collected in February 2019, was predominantly composed of (E,E)-alpha-farnesene (42.82%), (E)-caryophyllene (16.02%), and bicyclogermacrene (8.85%), the EO from specimen B, collected in September 2018, primarily contained (E,E)-alpha-farnesene (47.65%), (E)-caryophyllene (19.67%), and alpha-pinene (11.95%), and the EO from the leaves collected in February 2019 was characterized by (E,E)-alpha-farnesene (23.57%), (E)-caryophyllene (19.34%), and germacrene D (7.33%). The EO from the leaves collected in September 2018 contained (E,E)-alpha-farnesene (26.65%), (E)-caryophyllene (15.7%), and germacrene D (7.72%), while the EO from the leaves collected in February 2019 was primarily characterized by (E,E)-alpha-farnesene (37.43%), (E)-caryophyllene (21.4%), and alpha-pinene (16.91%). Among these EOs, sample B collected in February 2019 demonstrated the highest potential for inhibiting free radicals, with an inhibition rate of 34.74%. Conversely, the EOs from specimen A exhibited the highest toxic potentials, with an lethal concentration 50 (LC(50)) value of 57.62 +/- 1.53 microg/mL, while specimen B had an LC(50) value of 74.72 +/- 2.86 microg/mL. Molecular docking results suggested that hydrophobic interactions significantly contributed to the binding of the major compounds in the EO from sample B to the binding pocket of AChE.