Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Helichrysum italicum Essential Oil
Authors
Zeremski, TijanaŠovljanski, Olja
Vukić, Vladimir
Lončar, Biljana
Rat, Milica
Perković Vukčević, Nataša
Aćimović, Milica
Pezo, Lato
Article (Published version)
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Show full item recordAbstract
Helichrysum italicum (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 H. italicum 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 γ-curcumene, α-pinene, and ar-curcumene, followed by α-ylangene, neryl acetate, trans-caryophyllene, italicene, α-selinene, limonene, and italidiones. Although the four samples of H. italicum essential oil used in this study were obtained from different producers in Serbia, they belong to the type of essential oil rich in sesquiterpenes (γ-curcumene and ar-curcumene chemotype). In vitro antimicrobial potential showed that five were sensitive among ten strains of tested microorga...nisms: Staphylococcus aureus, Listeria monocytogenes, Bacillus cereus, Saccharomyces cerevisiae, and Candida albicans. 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 H. italicum essential oil, neryl acetate has the highest predicted binding energy. Artificial neural network modeling (ANN) showed that two major compounds γ-curcumene and α-pinene, as well as minor compounds such as trans-β-ocimene, terpinolene, terpinene-4-ol, isoitalicene, italicene, cis-α-bergamotene, trans-α-bergamotene, italidiones, trans-β-farnesene, γ-selinene, β-selinene, α-selinene, and guaiol are responsible for the antimicrobial activity of H. italicum essential oil. The results of this study indicate that H. italicum essential oil samples rich in γ-curcumene, α-pinene, and ar-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.
Keywords:
immortelle / Helichrysum italicum / neryl acetate / γ-curcumene / ar-curcumene / α-pinene / artificial neural network modelingSource:
Antibiotics, 2024, 13, 6, 499-Publisher:
- Basel : MDPI
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200032 (Institute of Field and Vegetable Crops, Novi Sad) (RS-MESTD-inst-2020-200032)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200134 (University of Novi Sad, Faculty of Technology) (RS-MESTD-inst-2020-200134)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200051 (Institute of General and Physical Chemistry, Belgrade) (RS-MESTD-inst-2020-200051)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200125 (University of Novi Sad, Faculty of Science) (RS-MESTD-inst-2020-200125)
DOI: 10.3390/antibiotics13060499
ISSN: 2079-6382
WoS: 00125498020000
Scopus: 2-s2.0-85196907861
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Institution/Community
FiVeRTY - JOUR AU - Zeremski, Tijana AU - Šovljanski, Olja AU - Vukić, Vladimir AU - Lončar, Biljana AU - Rat, Milica AU - Perković Vukčević, Nataša AU - Aćimović, Milica AU - Pezo, Lato PY - 2024 UR - http://fiver.ifvcns.rs/handle/123456789/4701 AB - Helichrysum italicum (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 H. italicum 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 γ-curcumene, α-pinene, and ar-curcumene, followed by α-ylangene, neryl acetate, trans-caryophyllene, italicene, α-selinene, limonene, and italidiones. Although the four samples of H. italicum essential oil used in this study were obtained from different producers in Serbia, they belong to the type of essential oil rich in sesquiterpenes (γ-curcumene and ar-curcumene chemotype). In vitro antimicrobial potential showed that five were sensitive among ten strains of tested microorganisms: Staphylococcus aureus, Listeria monocytogenes, Bacillus cereus, Saccharomyces cerevisiae, and Candida albicans. 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 H. italicum essential oil, neryl acetate has the highest predicted binding energy. Artificial neural network modeling (ANN) showed that two major compounds γ-curcumene and α-pinene, as well as minor compounds such as trans-β-ocimene, terpinolene, terpinene-4-ol, isoitalicene, italicene, cis-α-bergamotene, trans-α-bergamotene, italidiones, trans-β-farnesene, γ-selinene, β-selinene, α-selinene, and guaiol are responsible for the antimicrobial activity of H. italicum essential oil. The results of this study indicate that H. italicum essential oil samples rich in γ-curcumene, α-pinene, and ar-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. PB - Basel : MDPI T2 - Antibiotics T1 - Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Helichrysum italicum Essential Oil IS - 6 SP - 499 VL - 13 DO - 10.3390/antibiotics13060499 ER -
@article{ author = "Zeremski, Tijana and Šovljanski, Olja and Vukić, Vladimir and Lončar, Biljana and Rat, Milica and Perković Vukčević, Nataša and Aćimović, Milica and Pezo, Lato", year = "2024", abstract = "Helichrysum italicum (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 H. italicum 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 γ-curcumene, α-pinene, and ar-curcumene, followed by α-ylangene, neryl acetate, trans-caryophyllene, italicene, α-selinene, limonene, and italidiones. Although the four samples of H. italicum essential oil used in this study were obtained from different producers in Serbia, they belong to the type of essential oil rich in sesquiterpenes (γ-curcumene and ar-curcumene chemotype). In vitro antimicrobial potential showed that five were sensitive among ten strains of tested microorganisms: Staphylococcus aureus, Listeria monocytogenes, Bacillus cereus, Saccharomyces cerevisiae, and Candida albicans. 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 H. italicum essential oil, neryl acetate has the highest predicted binding energy. Artificial neural network modeling (ANN) showed that two major compounds γ-curcumene and α-pinene, as well as minor compounds such as trans-β-ocimene, terpinolene, terpinene-4-ol, isoitalicene, italicene, cis-α-bergamotene, trans-α-bergamotene, italidiones, trans-β-farnesene, γ-selinene, β-selinene, α-selinene, and guaiol are responsible for the antimicrobial activity of H. italicum essential oil. The results of this study indicate that H. italicum essential oil samples rich in γ-curcumene, α-pinene, and ar-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.", publisher = "Basel : MDPI", journal = "Antibiotics", title = "Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Helichrysum italicum Essential Oil", number = "6", pages = "499", volume = "13", doi = "10.3390/antibiotics13060499" }
Zeremski, T., Šovljanski, O., Vukić, V., Lončar, B., Rat, M., Perković Vukčević, N., Aćimović, M.,& Pezo, L.. (2024). Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Helichrysum italicum Essential Oil. in Antibiotics Basel : MDPI., 13(6), 499. https://doi.org/10.3390/antibiotics13060499
Zeremski T, Šovljanski O, Vukić V, Lončar B, Rat M, Perković Vukčević N, Aćimović M, Pezo L. Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Helichrysum italicum Essential Oil. in Antibiotics. 2024;13(6):499. doi:10.3390/antibiotics13060499 .
Zeremski, Tijana, Šovljanski, Olja, Vukić, Vladimir, Lončar, Biljana, Rat, Milica, Perković Vukčević, Nataša, Aćimović, Milica, Pezo, Lato, "Combination of Chromatographic Analysis and Chemometric Methods with Bioactivity Evaluation of the Antibacterial Properties of Helichrysum italicum Essential Oil" in Antibiotics, 13, no. 6 (2024):499, https://doi.org/10.3390/antibiotics13060499 . .