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This study aimed to compare the chemical composition and antimicrobial activity of essential oils obtained from the rhizomes and leaves of Conamomum pierreanum (Zingiberaceae), and to evaluate interactions of selected constituents with microbial targets using molecular docking and molecular dynamics simulations. Gas chromatography–mass spectrometry (GC-MS) identified 21 compounds in the rhizome essential oil (EO) and 10 in the leaf EO of C. pierreanum, with 1,8-cineole (54.44% and 75.73%, respectively) as the predominant constituent. Notably, the rhizome EO was uniquely characterized by epi-γ-eudesmol (3.47%) and isobornyl acetate (3.39%), which were absent in the leaf oil. In vitro assays revealed that the rhizome EO possessed stronger antibacterial and antifungal activities (MIC = MBC = MFC = 0.4%) compared to the leaf EO (0.8%) against Staphylococcus aureus and Candida albicans. Molecular docking identified epi-γ-eudesmol as the most potential ligand, exhibiting remarkably high binding affinities for S. aureus DHFR (−8.1 kcal/mol) and C. albicans CYP51 (−8.5 kcal/mol), significantly outperforming the major constituents. A total of 100 ns molecular dynamics simulations and MM-PBSA analysis further confirmed the structural stability and energetically favorable binding of these complexes, with epi-γ-eudesmol maintaining a low average RMSD (<1.2 Å) throughout the simulation. The enhanced efficacy of the rhizome oil is attributed to the synergistic contribution of these high-affinity minor constituents. These findings suggest that C. pierreanum rhizome EO may serve as a potential source of bioactive compounds for antimicrobial applications, warranting further investigation.
Tùng et al. (Thu,) studied this question.