Preliminary Data on Silybum marianum Metabolites: Comprehensive Characterization, Antioxidant, Antidiabetic, Antimicrobial Activities, LC-MS/MS Profiling, and Predicted ADMET Analysis.

IF 3.7 3区生物学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY Metabolites Pub Date : 2025-01-03 DOI:10.3390/metabo15010013

Sabrina Lekmine, Ouided Benslama, Mohammad Shamsul Ola, Nabil Touzout, Hamza Moussa, Hichem Tahraoui, Haroun Hafsa, Jie Zhang, Abdeltif Amrane

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Abstract

Background/objectives: Silybum marianum extract, obtained via microwave-enhanced extraction, was evaluated for its antioxidant, antidiabetic, and antimicrobial activities to explore its therapeutic potential.

Methods: The extraction was performed using microwave-enhanced techniques, and LC-MS/MS was employed to profile the metabolites in the extract. Total phenolic and flavonoid contents were quantified using spectrophotometric methods. Antioxidant activity was assessed using DPPH, ABTS, CUPRAC, Phenanthroline, and FRAP assays. Enzyme inhibition assays were conducted to evaluate antidiabetic activity against α-glucosidase and α-amylase. Antimicrobial activity was determined using the disc diffusion method, and in silico ADMET and drug-likeness analyses were performed for key metabolites.

Results: The extract contained 251.2 ± 1.2 mg GAE/g of total phenolics and 125.1 ± 1.6 mg QE/g of total flavonoids, with 33 metabolites identified, including phenolic acids, tannins, flavonoids, and flavolignans. Strong antioxidant activity was observed, with IC₅₀ values of 19.2 ± 2.3 μg/mL (DPPH), 7.2 ± 1.7 μg/mL (ABTS), 22.2 ± 1.2 μg/mL (CUPRAC), 35.2 ± 1.8 μg/mL (Phenanthroline), and 24.1 ± 1.2 μg/mL (FRAP). Antidiabetic effects were significant, with IC₅₀ values of 18.1 ± 1.7 μg/mL (α-glucosidase) and 26.5 ± 1.3 μg/mL (α-amylase). Antimicrobial activity demonstrated inhibition zones of 8.9 ± 1.1 mm (Bacillus subtilis), 12.6 ± 1.6 mm (Escherichia coli), 8.2 ± 1.2 mm (Fusarium oxysporum), and 9.2 ± 1.1 mm (Aspergillus niger). In silico analyses showed high absorption, favorable metabolism and excretion, and minimal toxicity, with no hERG channel inhibition or hepatotoxicity.

Conclusions: The comprehensive results highlight the significant antioxidant, antidiabetic, and antimicrobial activities of S. marianum extract, suggesting its potential for therapeutic and preventive applications.

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水飞菊代谢物的初步数据：综合表征、抗氧化、抗糖尿病、抗菌活性、LC-MS/MS分析和预测ADMET分析。

背景/目的：通过微波强化提取得到水飞蓟提取物，对其抗氧化、抗糖尿病和抗菌活性进行评价，以探索其治疗潜力。方法：采用微波增强提取技术，采用液相色谱-质谱联用技术对提取物中代谢物进行分析。用分光光度法测定总酚和类黄酮含量。采用DPPH、ABTS、CUPRAC、Phenanthroline和FRAP测定法评估抗氧化活性。采用酶抑制法观察α-葡萄糖苷酶和α-淀粉酶对糖尿病的抑制作用。采用圆盘扩散法测定抗菌活性，并对关键代谢物进行计算机ADMET和药物相似性分析。结果：提取液中总酚类物质含量为251.2±1.2 mg GAE/g，总黄酮含量为125.1±1.6 mg QE/g，鉴定出酚酸、单宁、黄酮类、黄烷素等33种代谢物。抗氧化活性较强，IC50值分别为19.2±2.3 μg/mL （DPPH）、7.2±1.7 μg/mL （ABTS）、22.2±1.2 μg/mL （CUPRAC）、35.2±1.8 μg/mL（菲罗啉）和24.1±1.2 μg/mL （FRAP）。降糖效果显著，IC50分别为18.1±1.7 μg/mL （α-葡萄糖苷酶）和26.5±1.3 μg/mL （α-淀粉酶）。抑菌区分别为枯草芽孢杆菌8.9±1.1 mm、大肠杆菌12.6±1.6 mm、尖孢镰刀菌8.2±1.2 mm和黑曲霉9.2±1.1 mm。硅分析显示高吸收，良好的代谢和排泄，毒性最小，无hERG通道抑制或肝毒性。结论：综合研究结果表明，苦参提取物具有显著的抗氧化、抗糖尿病和抗菌活性，具有潜在的治疗和预防应用价值。

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来源期刊

Metabolites Biochemistry, Genetics and Molecular Biology-Molecular Biology

CiteScore

5.70

自引率

7.30%

发文量

1070

审稿时长

17.17 days

期刊介绍： Metabolites (ISSN 2218-1989) is an international, peer-reviewed open access journal of metabolism and metabolomics. Metabolites publishes original research articles and review articles in all molecular aspects of metabolism relevant to the fields of metabolomics, metabolic biochemistry, computational and systems biology, biotechnology and medicine, with a particular focus on the biological roles of metabolites and small molecule biomarkers. Metabolites encourages scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on article length. Sufficient experimental details must be provided to enable the results to be accurately reproduced. Electronic material representing additional figures, materials and methods explanation, or supporting results and evidence can be submitted with the main manuscript as supplementary material.