Abstract The biological, chemical, and in silico properties of methanol and dichloromethane (DCM) extracts of Alhagi maurorum roots with respect to the antioxidant, enzyme inhibition, and phytochemical composition were evaluated. Total bioactive contents were determined spectrophotometrically, and the individual secondary metabolites composition was assessed via ultra-high-performance liquid chromatography mass spectrometry (UHPLC-MS) analysis. Antioxidant capacities were evaluated using a panoply of assays (2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2’-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) free radical scavenging, ferric reducing antioxidant power (FRAP), cupric reducing antioxidant power (CUPRAC), phosphomolybdenum total antioxidant capacity (TAC), and metal chelating activity (MCA)). The enzyme inhibition potential was studied against acetylcholinesterase (AChE), butyrylcholinesterase (BChE), α-amylase, α-glucosidase, tyrosinase, urease and lipoxygenase (LOX) enzymes. The methanol extract was found to contain higher total phenolic (105.91 mg GAE/g extract) and flavonoid (2.27 mg RE/g extract) contents which can be correlated to its more substantial antioxidant potential as well as AChE, BChE, tyrosinase and α-glucosidase inhibition. However, the DCM extract was the most effective against α-amylase (1.86 mmol ACAE/g extract) enzyme inhibition. The UHPLC-MS analysis of methanol extract identified the tentative presence of a total of 18 secondary metabolites, including flavonoids, saponins, phenolic and terpenoid derivatives. Three compounds named emmotin A, luteolin 5,3’-dimethyl ether, and preferrugone were further investigated for their in silico molecular docking studies against the tested enzymes. The selected compounds were found to have higher binding interaction with AChE followed by BChE, α-glucosidase, α-amylase, and tyrosinase. The results of the present study have demonstrated A. mauroram to be considered as a lead source of natural antioxidant and enzyme inhibitor compounds.

中文翻译：

---

UHPLC-MS 植物化学分析、生物倾向和 Alhagi maurorum 根的计算机研究：一种具有多功能特性的药草

摘要 评估了 Alhagi maurorum 根的甲醇和二氯甲烷 (DCM) 提取物在抗氧化、酶抑制和植物化学成分方面的生物、化学和计算机特性。通过分光光度法测定总生物活性含量，并通过超高效液相色谱质谱 (UHPLC-MS) 分析评估各个次级代谢物的组成。抗氧化能力通过一系列检测（2,2-二苯基-1-苦基肼（DPPH）、2,2'-叠氮基-双（3-乙基苯并噻唑啉-6-磺酸）（ABTS）清除自由基、还原铁抗氧化能力 (FRAP)、铜还原抗氧化能力 (CUPRAC)、磷钼总抗氧化能力 (TAC) 和金属螯合活性 (MCA)。研究了针对乙酰胆碱酯酶 (AChE)、丁酰胆碱酯酶 (BChE)、α-淀粉酶、α-葡萄糖苷酶、酪氨酸酶、脲酶和脂氧合酶 (LOX) 酶的酶抑制潜力。发现甲醇提取物含有较高的总酚类（105.91 毫克 GAE/g 提取物）和类黄酮（2.27 毫克 RE/g 提取物），这与其更显着的抗氧化潜力以及 AChE、BChE、酪氨酸酶和 α-糖苷酶抑制。然而，DCM 提取物对 α-淀粉酶（1.86 mmol ACAE/g 提取物）酶抑制作用最有效。甲醇提取物的 UHPLC-MS 分析初步确定了总共 18 种次级代谢物的存在，包括类黄酮、皂苷、酚类和萜类衍生物。三种名为 emmotin A、木犀草素 5,3'-二甲醚的化合物，并进一步研究了对所测试酶的计算机模拟分子对接研究。发现所选化合物与 AChE 具有更高的结合相互作用，其次是 BChE、α-葡萄糖苷酶、α-淀粉酶和酪氨酸酶。本研究的结果表明 A. mauroram 被认为是天然抗氧化剂和酶抑制剂化合物的主要来源。