Chemical composition and antimicrobial potential of part‐specific essential oils from Eucalyptus tereticornis : insights from molecular docking and network pharmacology

Abstract BACKGROUND Growing concerns over synthetic antimicrobials have increased interest in plant‐derived essential oils as safer alternatives. Eucalyptus tereticornis Sm. (Myrtaceae) is known for its bioactivity; however, variations in chemical composition and antimicrobial potential among plant parts remain poorly understood. RESULTS Essential oils (EOs) were extracted from leaves, fruits, and stems and characterized by gas chromatography–mass spectrometry (GC–MS), revealing 24 phytoconstituents with distinct part‐specific profiles. Leaf EO was dominated by α ‐phellandrene (49.26%). Fruit EO exhibited stronger antibacterial activity against gram‐positive than gram‐negative strains, with Micrococcus luteus showing the largest inhibition zone (27.86 ± 0.18 mm) and a minimum inhibitory concentration (MIC) of 2.5 mg mL −1 . Stem EO demonstrated good antibiofilm activity, disrupting 64.08% of the biofilm produced by M. luteus. Among the tested fungi, Fusarium graminearum showed the highest susceptibility to stem EO, with an inhibition zone of 22.43 ± 0.24 mm, an MIC of 1.25 mg mL −1 , and a minimum fungicidal concentration (MFC) of 5 mg mL −1 (MFC/MIC ratio = 4), confirming its fungicidal effect. Molecular docking identified α ‐eudesmol as the strongest binder to the fungal target (−8.29 kcal mol −1 ), exceeding fluconazole (−7.64 kcal mol −1 ) and carbendazim (−7.10 kcal mol −1 ). Network pharmacology suggested the involvement of the PI3K‐Akt, IL‐17, FoxO, and Th17 signaling pathways. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis predicted favorable physicochemical properties for most constituents. CONCLUSION Part‐specific E. tereticornis essential oils exhibit selective antimicrobial effects with potential applications in food preservation and sustainable crop protection. Molecular docking, network pharmacology, and ADMET analyses provided complementary mechanistic insights; however, these computational predictions require further experimental and in vivo validation. © 2026 Society of Chemical Industry.