Experimental and computational evaluation of antiproliferative, antioxidant, and antibacterial activities of Commiphora terebinthina aerial parts

Commiphora terebinthina Vollesen is a drought-tolerant species widely distributed in the Acacia-Commiphora woodlands of southern Ethiopia. The species plays a significant ecological and socio-economic role in pastoral communities by providing medicinal resin with antiseptic and insect-repellent properties, serving as an important dry-season browse for camels and other livestock, and generating household income through the harvesting and trade of incense. However, to date, no scientific study has been conducted on its chemical composition and pharmacological properties. Therefore, the present study aimed to isolate and characterize the chemical constituents from the aerial parts of C. terebinthina and evaluate their pharmacological activities. Silica gel chromatographic separation of the methanol extract afforded eleven compounds 1 – 10 , identified herein for the first time from this species using NMR and IR. Among them, compound 7 exhibited notable antibacterial activity with an MIC of 0.625 mg/mL against Staphylococcus aureus . Compound 4 showed antibacterial activity with an MIC of 0.625 mg/mL against Listeria monocytogenes . Compounds 7–10 demonstrated potent antioxidant activities in the DPPH assay, with IC₅₀ values ranging from 2.63 to 7.99 µg/mL. The methanol extract showed significant cytotoxicity against MCF-7 breast cancer cells (27.05% viability at 200 µg/mL). Molecular docking revealed that compound 6 exhibited higher predicted binding affinities with DNA gyrase B of E. coli (-7.4 kcal/mol) and S. agalactiae topoisomerase IV receptor (-9.8 kcal/mol) compared to ciprofloxacin (-7.1 and − 8.7 kcal/mol, respectively). Compound 8 showed stronger predicted binding affinity to Prdx5 (-5.8 kcal/mol) than ascorbic acid (-4.2), while compounds 7 – 10 bound more strongly to human myeloperoxidase (-6.4 to -9.6) than ascorbic acid (-5.0). Compounds 7 – 10 satisfied Lipinski’s Rule of Five, indicating favorable predicted drug-likeness. Additionally, compounds 8 and 9 were predicted to be non-mutagenic and non-toxic, with safety profiles comparable to ascorbic acid. These findings indicate that Commiphora terebinthina is a promising source of bioactive compounds warranting further experimental validation.