Al-Rashidi Reyadh, Nasrallah Hana, Bouazzi Amal, Zaïri Amira
Department of Basic Science, College of Dentistry, University of Kut, Wasit 52001, Iraq.
Department of Biochemistry, Faculty of Medicine, University of Sousse, Sousse 4002, Tunisia.
Molecules. 2025 Aug 28;30(17):3520. doi: 10.3390/molecules30173520.
is traditionally used for treating infections, digestive issues, and oxidative stress. Despite its ethnopharmacological relevance, its phytochemistry and biological activities, particularly in Iraq, are underexplored. This study investigated the phytochemical composition of extracts and evaluated their antioxidant and anti- activities, supported by molecular docking and in silico ADMET analysis. Methanol/water and ethyl acetate extracts from roots and aerial parts were analyzed using LC-HRMS/MS. Antioxidant capacity was measured via DPPH assay, and anti- activity was assessed using broth microdilution. Molecular docking targeted bacterial isoleucyl-tRNA synthetase, and ADMET predictions were carried out with SwissADME and ADMETlab. Phytochemical profiling identified 32 compounds, including phenolamides, flavonoids, alkaloids, and triterpenoid glycosides. Root extracts exhibited stronger antioxidant and antibacterial effects than aerial parts. Ethyl acetate extracts were inactive. Phenolamides, N-caffeoyltyramine, and sinapoyltyramine, present in the extract, showed significant activity (MICs = 54 ± 0.92 and 74 ± 1.05 µg/mL). Docking supported their strong binding to the target enzyme. ADMET results indicated good oral bioavailability and low toxicity. This study is the first to report the anti- activity of and to characterize its Iraqi chemotype through advanced metabolomics. The findings highlight the plant's potential as a source of multifunctional phytochemicals with antioxidant and antibacterial applications, warranting further preclinical development and toxicological investigation.
传统上用于治疗感染、消化问题和氧化应激。尽管其具有民族药理学相关性，但其植物化学和生物活性，特别是在伊拉克，仍未得到充分探索。本研究在分子对接和计算机辅助ADMET分析的支持下，研究了提取物的植物化学成分，并评估了它们的抗氧化和抗菌活性。使用LC-HRMS/MS分析了根和地上部分的甲醇/水提取物和乙酸乙酯提取物。通过DPPH测定法测量抗氧化能力，并使用肉汤微量稀释法评估抗菌活性。分子对接的目标是细菌异亮氨酰-tRNA合成酶，并使用SwissADME和ADMETlab进行ADMET预测。植物化学分析鉴定出32种化合物，包括酚酰胺、黄酮类、生物碱和三萜糖苷。根提取物比地上部分表现出更强的抗氧化和抗菌作用。乙酸乙酯提取物无活性。提取物中存在的酚酰胺、N-咖啡酰酪胺和芥子酰酪胺显示出显著活性（MICs = 54 ± 0.92和74 ± 1.05 µg/mL）。对接支持它们与靶酶的强结合。ADMET结果表明其具有良好的口服生物利用度和低毒性。本研究首次报道了该植物的抗菌活性，并通过先进的代谢组学对其伊拉克化学型进行了表征。研究结果突出了该植物作为具有抗氧化和抗菌应用的多功能植物化学物质来源的潜力，值得进一步进行临床前开发和毒理学研究。
