Kesti Usta Saliha, Yalçın Emine, Çavuşoğlu Kültiğin
Department of Biology, Institute of Science, Giresun University, Giresun, Türkiye.
Department of Biology, Faculty of Science and Art, Giresun University, Giresun, Türkiye.
Sci Rep. 2025 Jul 1;15(1):21465. doi: 10.1038/s41598-025-07297-8.
In this study, phytochemical characterization of Anethum graveolens extract, in-vitro, in-vivo and in-silico biological activities and synergistic and antagonistic effects of main components were investigated. Advanced analytical techniques such as LC-MS/MS and GC-MS were integrated with in-vitro, in-vivo and in-silico methodologies to provide valuable information on the therapeutic potential of the plant and its synergistic and antagonistic interactions, which are crucial for developing effective plant-based therapeutic agents. LC-MS/MS analysis revealed the presence of protecatechuic aldehyde, sesamol, caffeic acid, vannilin, p-coumaric acid, rutin and quercetin among the standards tested. Among the essential oils, γ-terpinene, limonene, γ-cadinene, dillapiole were detected in major proportions. The radical scavenging activity of A. graveolens extract was investigated by DPPH and superoxide anion scavenging tests. DPPH scavenging activity was observed in the range of 15.9-80.8% and superoxide anion scavenging activity in the range of 11.5-69.9%. The extract exhibited a broad spectrum activity against all tested microorganism species and the antimicrobial activity ranking among microorganisms was gram-positive > gram-negative > fungus. A. graveolens extract exhibited an inhibition zone of 15.2 ± 0.4 against E. coli and the main components tested individually exhibited a lower activity. And also MIC and MBC values obtained with four main components were higher compared to the extract.This indicates that the extract exhibits a stronger antimicrobial activity due to the cumulative and synergistic effects of the active ingredients in the content. The most prominent synergistic effect was found in anti-genotoxic activity. While the most common fragment rate among the chromosomal aberrations induced by NaN decreased by 73.3% with the 20 mg/L extract application, the fragment ratio decreased by 37.3%, 35.3%, 31.5% and 28.07% with the caffeic acid, rutin, dillapiole and terpinen applications, respectively. These results suggest that the ingredients have a strong synergistic effect. In molecular docking studies the major components of A. graveolens were found to interact with aquaporin and DnaK ligands by hydrogen bonds, pi-aclyl, amide-Pi stacked, and pi-sigma bonds. The interaction of these proteins with the main components may cause disruptions in microbial metabolism and an indirect antimicrobial activity.
在本研究中，对莳萝提取物进行了植物化学表征、体外、体内和计算机模拟生物活性以及主要成分的协同和拮抗作用研究。将液相色谱 - 串联质谱（LC - MS/MS）和气相色谱 - 质谱（GC - MS）等先进分析技术与体外、体内和计算机模拟方法相结合，以提供有关该植物治疗潜力及其协同和拮抗相互作用的有价值信息，这对于开发有效的植物源治疗药物至关重要。LC - MS/MS分析显示，在所测试的标准品中存在原儿茶醛、芝麻酚、咖啡酸、香草醛、对香豆酸、芦丁和槲皮素。在精油中，检测到主要成分有γ - 松油烯、柠檬烯、γ - 杜松烯、莳萝脑。通过DPPH和超氧阴离子清除试验研究了莳萝提取物的自由基清除活性。观察到DPPH清除活性在15.9 - 80.8%范围内，超氧阴离子清除活性在11.5 - 69.9%范围内。该提取物对所有测试的微生物物种均表现出广谱活性，且微生物之间的抗菌活性排序为革兰氏阳性菌＞革兰氏阴性菌＞真菌。莳萝提取物对大肠杆菌的抑菌圈为15.2±0.4，而单独测试的主要成分表现出较低的活性。并且，四种主要成分的最低抑菌浓度（MIC）和最低杀菌浓度（MBC）值与提取物相比更高。这表明提取物由于其成分中活性成分的累积和协同作用而表现出更强的抗菌活性。在抗遗传毒性活性方面发现了最显著的协同效应。虽然用20mg/L提取物处理时，NaN诱导的染色体畸变中最常见的片段率降低了73.3%，但用咖啡酸、芦丁、莳萝脑和松油烯处理时，片段率分别降低了37.3%、35.3%、31.5%和28.07%。这些结果表明这些成分具有很强的协同作用。在分子对接研究中，发现莳萝的主要成分通过氢键、π - 酰基、酰胺 - π堆积和π - σ键与水通道蛋白和DnaK配体相互作用。这些蛋白质与主要成分的相互作用可能会导致微生物代谢紊乱并产生间接抗菌活性。
