The essential oils of Senecio plants have been used to treat a wide range of ailments. The current study aimed to extract the essential oil of Senecio glaucus obtained from Egypt's Nile delta and determine its chemical profile using GC-MS and NMR analysis. Then, the antimicrobial activity of the oil has been investigated against different fungal and bacterial strains. In addition, its activity as radical scavenger has been evaluated using DPPH, ABTS, and metal chelating techniques. The results revealed the identification of 50 compounds representing 98.80 % of the oil total mass. Sesquiterpenes, including dehydrofukinone (27.15 %) and 4,5-di-epi-aristolochene (10.27 %), as well as monoterpenes, including p-cymene (4.77 %), represented the most predominant constituents. The dehydrofukinone has been isolated and structurally confirmed using 1D and 2D NMR techniques. The oil has showed remarkable antifungal activity against Candida glabrata and C. albicans where the minimum inhibitory concentration (MIC) and minimum fungicidal concentration (MFC) values were 3.13 μg/mL and 1.50 μg/mL and 12.50 μg/mL and 6.30 μg/mL, respectively that could be attributed to the sesquiterpene ketones present in the aerial tissues of the plant. Also, this oil inhibited the growth of the tested bacteria with MIC ranging from 12.50–100.00 μg/mL. In comparison to ascorbic acid and Trolox, the EO had remarkable scavenging activity of DPPH, ABTS and metal chelating with IC₅₀ values of 313.17±13.4, 493.83±20.1, and 409.13±16.7 μg/mL. The docking studies of the identified compounds of the oil to different microbial targets, including Gyrase B and α-sterol demethylase, showed that the phytol possessed the best binding affinities toward the active sites of both enzymes with ΔG=−7.42 and −7.78 kcal/mol, respectively. In addition, the phytol revealed the highest binding affinity to tyrosine kinase Hck with ΔG=−7.44 kcal/mol.

中文翻译：

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分析千里光的主要芳香化合物及其抗菌和抗氧化活性：GC-MS、NMR 和计算机模拟研究的多重分析

千里光植物的精油已被用来治疗多种疾病。目前的研究旨在提取从埃及尼罗河三角洲获得的千里光精油，并使用 GC-MS 和 NMR 分析确定其化学特征。然后，研究了该油针对不同真菌和细菌菌株的抗菌活性。此外，还使用 ​​DPPH、ABTS 和金属螯合技术评估了其作为自由基清除剂的活性。结果表明，鉴定出 50 种化合物，占油品总质量的 98.80%。倍半萜烯，包括脱氢呋喃酮 (27.15%) 和 4,5-二表马兜铃烯 (10.27%)，以及单萜，包括对伞花烃(4.77%)，是最主要的成分。已使用 1D 和 2D NMR 技术分离并确认了脱氢呋喃酮的结构。该油对光滑念珠菌和白色念珠菌表现出显着的抗真菌活性，最低抑菌浓度（MIC）和最低杀菌浓度（MFC）值为3.13 μg/mL和1.50 μg/mL、12.50 μg/mL和6.30 μg/mL。 ，这可能归因于植物地上组织中存在的倍半萜酮。此外，该油还能抑制受试细菌的生长，MIC 范围为 12.50–100.00 μg/mL。与抗坏血酸和Trolox相比，EO对DPPH、ABTS和金属螯合剂具有显着的清除活性，IC ₅₀值为313.17±13.4、493.83±20.1和409.13±16.7 μg/mL。油中已鉴定化合物与不同微生物靶标（包括 Gyrase B 和α-甾醇脱甲基酶）的对接研究表明，植醇对两种酶的活性位点具有最佳的结合亲和力，ΔG=-7.42 和 -7.78 kcal/分别为摩尔。此外，植醇对酪氨酸激酶 Hck 具有最高的结合亲和力，ΔG=-7.44 kcal/mol。