Helichrysumitalicum(immortelle)精油是全球最受欢迎的精油之一,它具有许多有益的特性,包括抗菌药物.然而,在这种植物中,精油的化学多样性非常明显。这项工作的目的是通过化学计量学工具处理四个塞尔维亚来源的意大利香菇精油样品的GC-MS结果,并在体外和计算机上评估其抗菌活性。总的来说,共鉴定出47个化合物,最丰富的是γ-姜黄烯,α-pine烯,和ar-姜黄烯,其次是α-丙炔,醋酸橙酰,反式石竹烯,italicene,α-硒烯,柠檬烯,和italidiones.尽管本研究中使用的四种意大利香菇精油样品是从塞尔维亚的不同生产商获得的,它们属于富含倍半萜的精油类型(γ-姜黄烯和ar-姜黄烯化学型)。体外抗菌潜力表明,在十种测试微生物中,有五种是敏感的:金黄色葡萄球菌,单核细胞增生李斯特菌,蜡样芽孢杆菌,酿酒酵母,和白色念珠菌.因此,这些微生物模型通过ATP酶抑制活性的机制进一步用于计算机分子对接。结果表明,在所有来自意大利香菇精油的化合物中,乙酸橙基具有最高的预测结合能。人工神经网络模型(ANN)表明,两种主要化合物γ-姜黄烯和α-品烯,以及少量化合物,如反式-β-辛烯,terpinolene,萜品烯-4-醇,异italicene,italicene,顺式-α-佛手香,反式-α-佛手香,伊塔利酮,反式-β-法尼烯,γ-硒烯,β-硒烯,α-硒烯,和愈创醇负责意大利紫菜精油的抗菌活性。这项研究的结果表明,富含γ-姜黄烯的意大利香精精油样品,α-pine烯,在塞尔维亚(巴尔干)种植的ar-姜黄烯在体外和计算机上都具有抗菌潜力。此外,根据ANN建模,在这些样品中检测到的乙酸橙酯和其他化合物的比例具有显示抗菌活性的潜力。
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.