Zeremski Tijana, Šovljanski Olja, Vukić Vladimir, Lončar Biljana, Rat Milica, Perković Vukčević Nataša, Aćimović Milica, Pezo Lato
Institute of Field and Vegetable Crops, 21000 Novi Sad, Serbia.
Faculty of Technology, University of Novi Sad, 21000 Novi Sad, Serbia.
Antibiotics (Basel). 2024 May 28;13(6):499. doi: 10.3390/antibiotics13060499.
(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.
（不朽花）精油是全球最受欢迎的精油之一，具有许多有益特性，包括抗菌性。然而，在这种植物中，精油的化学多样性非常显著。这项工作的目的是通过化学计量学工具处理来自塞尔维亚的四个精油样品的气相色谱 - 质谱结果，并评估其体外和计算机模拟的抗菌活性。总体而言，共鉴定出47种化合物，含量最高的是β-姜黄烯、α-蒎烯和γ-姜黄烯，其次是γ-依兰烯、乙酸橙花酯、β-石竹烯、异艾片烯、δ-芹子烯、柠檬烯和异艾片二酮。尽管本研究中使用的四个精油样品来自塞尔维亚的不同生产商，但它们属于富含倍半萜（β-姜黄烯和γ-姜黄烯化学型）的精油类型。体外抗菌潜力表明，在所测试的十种微生物菌株中有五种敏感：[此处原文缺失具体菌株名称]。因此，这些微生物模型通过ATP酶抑制活性机制进一步用于计算机模拟分子对接。结果表明，在精油的所有化合物中，乙酸橙花酯具有最高的预测结合能。人工神经网络建模（ANN）表明，两种主要化合物β-姜黄烯和α-蒎烯，以及次要化合物如β-罗勒烯、萜品油烯、萜品烯 - 4 - 醇、异异艾片烯、异艾片烯、β-佛手柑烯、α-佛手柑烯、异艾片二酮、β-法呢烯、δ-芹子烯、γ-芹子烯、ε-芹子烯和愈创木醇是精油抗菌活性的原因。本研究结果表明，在塞尔维亚（巴尔干地区）种植的富含β-姜黄烯、α-蒎烯和γ-姜黄烯的精油样品在体外和计算机模拟中均具有抗菌潜力。此外，根据ANN建模结果，这些样品中检测到的乙酸橙花酯和其他化合物的比例具有展现抗菌活性的潜力。
