Essential oils of - chemical composition, bioactivity, docking, and ADMET profiling of selective major compounds.

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 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 essential oils. The leaf oil was represented by major components ()-caryophyllene (16.90%), bicyclogermacrene (15.95%), -humulene (14.96%), and linalool (12.40%), whereas four compounds -cadinol (16.16%), --muurolol (10.19%), -pinene (11.01%), and -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 , Gram (-) bacterium , fungus , and yeast . In addition, both two oil samples have induced antiinflammatory activity with the IC 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 twig oil on eight relevant antibacterial targets revealed that --muurolol and -cadinol are moderate inhibitors of DNA gyrase subunit B, penicillin binding protein 2X and penicillin binding protein 3 of with similar free binding energies of -30.1, -29.3, and -29.3 kJ/mol, respectively. Furthermore, 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.