Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Essential Oil.

(immortelle) essential oil is one of the most popular essential oils worldwide and it has many beneficial properties, including antimicrobial. However, in this plant, the chemical diversity of the essential oil is very pronounced. The aim of this work was to process the GC-MS results of four samples of essential oil of Serbian origin by chemometric tools, and evaluate the antimicrobial activity in vitro and in silico. Overall, 47 compounds were identified, the most abundant were -curcumene, -pinene, and -curcumene, followed by -ylangene, neryl acetate, -caryophyllene, italicene, -selinene, limonene, and italidiones. Although the four samples of essential oil used in this study were obtained from different producers in Serbia, they belong to the type of essential oil rich in sesquiterpenes (-curcumene and -curcumene chemotype). In vitro antimicrobial potential showed that five were sensitive among ten strains of tested microorganisms: , , , and . Therefore, these microorganism models were used further for in silico molecular docking through the mechanism of ATP-ase inhibitory activity. Results showed that among all compounds from essential oil, neryl acetate has the highest predicted binding energy. Artificial neural network modeling (ANN) showed that two major compounds -curcumene and -pinene, as well as minor compounds such as --ocimene, terpinolene, terpinene-4-ol, isoitalicene, italicene, --bergamotene, --bergamotene, italidiones, --farnesene, -selinene, -selinene, -selinene, and guaiol are responsible for the antimicrobial activity of essential oil. The results of this study indicate that essential oil samples rich in -curcumene, -pinene, and -curcumene cultivated in Serbia (Balkan) have antimicrobial potential both in vitro and in silico. In addition, according to ANN modeling, the proportion of neryl acetate and other compounds detected in these samples has the potential to exhibit antimicrobial activity.