Investigation of the Antioxidant, Antibiofilm, and Endocrine-disrupting Potential of Amaranthus retroflexus Methanol Extract Used as Food: Network and Molecular Docking Analyses

IF 3.4 2区农林科学 Q2 FOOD SCIENCE & TECHNOLOGY

Journal of Food Science Pub Date : 2025-06-12 DOI:10.1111/1750-3841.70325

Mehmet Aytar, Emine İncilay Torunoğlu, Erdi Can Aytar, Alper Durmaz, Betül Aydın, Abidin Gümrükçüoğlu

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Abstract

ABSTRACT

This study aims to investigate the antioxidant and iron chelating activities; phytochemical composition; and profile, antibiofilm activity, in silico molecular docking, and network analysis of the methanol extract of Amaranthus retroflexus. The extract showed an IC₅₀ value of 3.50 mg/mL in the DPPH assay and 6.61 mg/mL in the iron-chelating assay. The total phenolic and flavonoid contents were determined as 30.54 mg GAE/g DW and 29.28 mg QE/g DW, respectively. Antibiofilm tests revealed 7% inhibition against Pseudomonas aeruginosa, while biofilm formation increased by 10% in Staphylococcus aureus 25923. HPLC analysis identified key bioactive compounds, including ascorbic acid, gallic acid, vanillic acid, rosmarinic acid, oleuropein, rutin, and quercetin. Macroelement analysis indicated high potassium and magnesium levels, highlighting the plant's nutritional potential. In the in silico endocrine-disrupting analysis, compounds such as ascorbic acid, vanillic acid, and quercetin exhibited a low-risk profile, while rosmarinic acid, gallic acid, and baicalin demonstrated moderate binding potential with specific receptors. Molecular docking studies demonstrate that oleuropein, rutin, and baicalin exhibit strong binding affinity with target proteins. Network analysis has identified key biological pathways related to inflammation, oxidative stress, and immune modulation, highlighting the roles of rutin and oleuropein in managing P. aeruginosa infections. Following the network analysis, molecular docking studies reveal that oleuropein and rutin have an even stronger binding affinity with target proteins.

Practical Application

The findings of this study suggest that Amaranthus retroflexus extract may serve as a natural source of antioxidant and iron-chelating agents, as well as bioactive compounds with potential roles in managing bacterial biofilm formation. Due to its phytochemical richness and essential mineral content, the extract could be further explored in the development of plant-based supplements, functional foods, or natural preservatives. This research provides a foundation for future studies focused on safe and sustainable health-supporting products.

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食品用苋菜甲醇提取物的抗氧化、抗生物膜和内分泌干扰潜力研究：网络和分子对接分析

摘要：本研究旨在研究其抗氧化和铁螯合活性；植物化学的成分;红苋菜甲醇提取物的结构、抗膜活性、硅分子对接及网络分析。提取物在DPPH实验中显示IC₅0值为3.50 mg/mL，在铁螯合实验中显示为6.61 mg/mL。总酚和类黄酮含量分别为30.54 mg GAE/g DW和29.28 mg QE/g DW。抗菌膜试验显示对铜绿假单胞菌有7%的抑制作用，而对金黄色葡萄球菌25923的生物膜形成增加了10%。HPLC分析鉴定出主要生物活性成分，包括抗坏血酸、没食子酸、香草酸、迷迭香酸、橄榄苦苷、芦丁和槲皮素。大量元素分析表明其钾和镁含量高，突出了该植物的营养潜力。在硅内分泌干扰分析中，抗坏血酸、香草酸和槲皮素等化合物显示出低风险，而迷迭香酸、没食子酸和黄芩苷显示出与特定受体的中等结合潜力。分子对接研究表明橄榄苦苷、芦丁和黄芩苷与靶蛋白具有较强的结合亲和力。网络分析已经确定了与炎症、氧化应激和免疫调节相关的关键生物学途径，强调了芦丁和橄榄苦苷在控制铜绿假单胞菌感染中的作用。通过网络分析，分子对接研究发现橄榄苦苷和芦丁与靶蛋白的结合亲和力更强。本研究结果表明，苋菜提取物可能是抗氧化剂和铁螯合剂的天然来源，以及在控制细菌生物膜形成方面具有潜在作用的生物活性化合物。由于其丰富的植物化学成分和必需的矿物质含量，提取物可以进一步开发植物性补充剂，功能食品或天然防腐剂。本研究为今后研究安全和可持续的健康支持产品奠定了基础。

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来源期刊

Journal of Food Science 工程技术-食品科技

CiteScore

7.10

自引率

2.60%

发文量

412

审稿时长

3.1 months

期刊介绍： The goal of the Journal of Food Science is to offer scientists, researchers, and other food professionals the opportunity to share knowledge of scientific advancements in the myriad disciplines affecting their work, through a respected peer-reviewed publication. The Journal of Food Science serves as an international forum for vital research and developments in food science. The range of topics covered in the journal include: -Concise Reviews and Hypotheses in Food Science -New Horizons in Food Research -Integrated Food Science -Food Chemistry -Food Engineering, Materials Science, and Nanotechnology -Food Microbiology and Safety -Sensory and Consumer Sciences -Health, Nutrition, and Food -Toxicology and Chemical Food Safety The Journal of Food Science publishes peer-reviewed articles that cover all aspects of food science, including safety and nutrition. Reviews should be 15 to 50 typewritten pages (including tables, figures, and references), should provide in-depth coverage of a narrowly defined topic, and should embody careful evaluation (weaknesses, strengths, explanation of discrepancies in results among similar studies) of all pertinent studies, so that insightful interpretations and conclusions can be presented. Hypothesis papers are especially appropriate in pioneering areas of research or important areas that are afflicted by scientific controversy.