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Phytochemical investigation applying GC (gas chromatography)-MS (mass spectrometry)/GC-FID (flame ionization detection) on the hydro-distilled essential oils of the Vietnamese medicinal plant  Uvaria boniana  leaf and twig lead to the detection of 35 constituents (97.36%) in the leaf oil and 52 constituents (98.75%) in the twig oil. Monoterpenes, monoterpenoids, sesquiterpenes, and sesquiterpenoids were characteristic of  U. boniana  essential oils. The leaf oil was represented by major components ( E )-caryophyllene (16.90%), bicyclogermacrene (15.95%),  α -humulene (14.96%), and linalool (12.40%), whereas four compounds  α -cadinol (16.16%),  epi - α -muurolol (10.19%),  α -pinene (11.01%), and  β -pinene (8.08%) were the main ones in the twig oil. As compared with the leaf oil, the twig oil was better in antimicrobial activity. With the same MIC value of 40 mg/mL, the twig oil successfully controlled the growth of Gram (+) bacterium  Bacillus subtilis , Gram (−) bacterium  Escherichia coli , fungus  Aspergillus niger , and yeast  Saccharomyces cerevisiae . In addition, both two oil samples have induced antiinflammatory activity with the IC 50  values of 223.7–240.6 mg/mL in NO productive inhibition when BV2 cells had been stimulated by LPS. Docking simulations of four major compounds of  U. boniana  twig oil on eight relevant antibacterial targets revealed that  epi - α -muurolol and  α -cadinol are moderate inhibitors of  E. coli  DNA gyrase subunit B, penicillin binding protein 2X and penicillin binding protein 3 of  Pseudomonas aeruginosa  with similar free binding energies of −30.1, −29.3, and −29.3 kJ/mol, respectively. Furthermore,  in silico  ADMET studies indicated that all four docked compounds have acceptable oral absorption, low metabolism, and appropriated toxicological profile to be considered further as drug candidates.

zeitschrift für naturforschung c

Essential oils of  Uvaria boniana  – chemical composition,  in vitro  bioactivity, docking, and  in silico  ADMET profiling of selective major compounds