GC-MS Characterization, Antioxidant Activities and in Silico Docking Studies of Essential Oil Components of Commiphora kerstingii Leaves
Year: 2025
Type: article
Abstract: The present study investigated the chemical composition, antioxidant potential, and molecular docking properties of Commiphora kerstingii essential oil (CKEO). Gas chromatography–mass spectrometry (GC–MS) analysis identified 25 compounds, with α-phellandrene (55.06 %), α-pinene (33.62 %), γ-muurolene (42 %), santolina triene (23 %), and ylangene (4.06 %) as the predominant constituents. Antioxidant assays revealed that CKEO exhibited concentration-dependent inhibition of free radicals. In the DPPH assay, the oil demonstrated 42.11–59.90 % inhibition across 2.5–10 µL/mL with an IC50 value of 1.667 ± 2 µL/mL, while vitamin C achieved higher inhibition (52.56–90.40 %) at the same concentrations. Similarly, in the H2O2 scavenging assay, CKEO showed inhibition values ranging from 44.46–72.08 % with an IC50 of 2.849 ± 2 µL/mL, compared to vitamin C (79.13–90.12 %). The result of this study revealed that Vitamin C which served as the standard reference drug demonstrated high antioxidant properties over the essential oil in both bioassays. Molecular docking studies further revealed γ-muurolene as the most active ligand among the tested compounds, with the best docking affinity against 8WEJ (–93.6306 kcal/mol), 8U85 (–64.1925 kcal/mol), and 8GZ3 (–67.8085 kcal/mol) protein receptors interactions. Although quercetin, used as a reference compound, exhibited superior docking scores. The results of the docking studies highlight the pharmacological potential of CKEO constituents, particularly γ-muurolene, as promising leads for antioxidant and therapeutic applications. The findings suggest that the bioactive compounds of C. kerstingii essential oil could serve as valuable natural agents for drug discovery.
Authors: Lawrence Luka, Chika Attama, Abdulrahman Ibrahim Kubo, Segun Gabriel Olanipekun
Language: English
Subfield: Food Science
Domain: Life Sciences
Open Access status: diamond
OpenAlex ID: W4415779673