Chemical Composition, Antioxidant, and Antiacetylcholinesterase Activities of the Essential Oil of Croton chimboracensis: In Vitro and In Silico Approaches
Year: 2026
Type: article
Abstract: The leaf essential oil of Croton chimboracensis, a species native to Ecuador, was investigated using an integrated chemical, biological, and computational approach. Volatile constituents were identified by gas chromatography–mass spectrometry (GC–MS), and their relative proportions were determined by gas chromatography–flame ionization detection (GC–FID) peak-area normalization. Forty-seven compounds were identified, accounting for 95.17% of the total GC–FID peak area. The oil was dominated by hydrocarbon sesquiterpenes (72.75%), with trans-muurola-4(14),5-diene (34.06%), longifolene (15.34%), bicyclogermacrene (7.65%), caryophyllene oxide (5.53%), α-humulene (4.38%), and γ-cadinene (4.02%) as the principal constituents. The essential oil exhibited an assay-dependent radical-scavenging response, with an SC50 value of 15.20 µg/mL in the 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assay (95% confidence interval CI: 8.97–19.83 µg/mL) and 2983 µg/mL in the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay (95% CI: 2719–3378 µg/mL). The essential oil also inhibited acetylcholinesterase (AChE), with an IC50 value of 43.78 µg/mL (95% confidence interval: 40.68–47.05 µg/mL). Molecular docking and absolute binding free-energy calculations were performed for all 47 identified constituents. These calculations prioritized spirolepechinene, β-phellandrene, β-pinene, alloaromadendrene epoxide, and (2E,4E)-nona-2,4-dien-1-ol as potential AChE-binding constituents, with predicted binding free energies of −20.22 ± 0.93, −16.59 ± 0.87, −16.33 ± 0.91, −15.81 ± 2.53, and −15.29 ± 1.91 kcal/mol, respectively (ΔG ± SEM). These findings identify candidates for subsequent experimental validation and provide molecular hypotheses concerning their possible contributions to the AChE-inhibitory activity of the complete oil. Overall, this study provides an integrated characterization of C. chimboracensis essential oil and establishes a basis for further investigation of its antioxidant and acetylcholinesterase-inhibitory constituents.
Source: Plants
Language: English
Subfield: Food Science
Domain: Life Sciences
Open Access status: gold
Estimated APC paid: $3,258
OpenAlex ID: W7225614581