The leaf essential oils of Meiogyne virgata(Blume) Miq., M. vietnamicaJaikhamseub, T.A.Le & Chaowasku, and Orophea polycarpaA.DC.: Chemical composition, antimicrobial activity, molecular docking, and toxicity profiling

AbstractThe present study aims to describe the chemical composition of essential oils from three Vietnamese Annonaceae species, Meiogyne virgata, M. vietnamica, and Orophea polycarpa, and their antimicrobial activity. Essential oils were extracted by hydro-distillation. From the GC-FID/MS (gas chromatography-flame ionization detection and mass spectrometry) analysis, the leaf essential oil of M. virgatawas reported to contain the major compound germacrene D (42.48%). Spathulenol (24.51%), bicyclogermacrene (18.58%), β-selinene (11.14%), and germacrene D (8.20%) can be seen as the main compound in M. vietnamicaleaf essential oil. α-Phellandrene (39.35%), bicyclogermacrene (13.07%), β-phellandrene (10.87%), and limonene (8.27%) represented O. polycarpaleaf essential oil. Essential oil of M. virgataleaves exhibited strong antimicrobial activity against the Gram (+) bacterium Bacillus subtilisATCC 5230, the Gram (-) bacterium Escherichia coliATCC 8739, and the fungus Aspergillus nigerATCC 9587 with the same MIC value of 16 μg/mL. The docking method showed that germacrene D has the ΔGbinding(binding affinity) values of –6.68, –5.265, and –5.602 kcal/mol with the proteins E. coliDNA gyrase, B. subtilisTasA, and A. nigerPhyA, respectively. Alkyl and pi-alkyl interactions are the main contributors to the binding affinity between the studied proteins and ligands. Furthermore, germacrene D is predicted to have low toxicity and is not active against any of the considered organ targets.