Journal of Biochemistry International

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.