Onosma obtusifolia extracts: Antioxidant potential and molecular docking insights into acetylcholinesterase, α-amylase, and tyrosinase inhibition

IF 5.6 1区农林科学 Q1 AGRICULTURAL ENGINEERING

Industrial Crops and Products Pub Date : 2025-06-20 DOI:10.1016/j.indcrop.2025.121387

Abdulmetin Hartavi

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引用次数: 0

Abstract

Natural products provide bioactive compounds against oxidative stress and enzyme-related disorders. This study investigates the chemical composition, antioxidant properties, and enzyme inhibitory activities of Onosma obtusifolia extracts obtained via maceration (MAC-ME), ultrasound-assisted extraction (UAE-ME), and Soxhlet extraction (SOE-ME). Molecular docking was employed to evaluate interactions of major phytochemicals with target enzymes. Among the extracts, SOE-ME exhibited the highest total phenolic (36.42 mg GAEs/g) and flavonoid (34.85 mg REs/g) contents. Chlorogenic acid was the most abundant phenolic compound (8355 μg/g in MAC-ME), followed by rosmarinic acid and luteolin 7-glucoside. SOE-ME showed the strongest antioxidant activity, with IC₅₀ values of 1.29 mg/mL (DPPH) and 1.18 mg/mL (ABTS), as well as the most potent inhibition of acetylcholinesterase (IC₅₀: 1.25 mg/mL) and tyrosinase (IC₅₀: 1.82 mg/mL). Molecular docking highlighted rosmarinic acid as a key ligand, exhibiting strong binding affinities with acetylcholinesterase (ΔG: –9.48 kcal/mol), α-amylase (ΔG: –8.72 kcal/mol), and tyrosinase (ΔG: –8.12 kcal/mol). These findings indicate that O. obtusifolia, especially SOE-ME, may serve as a valuable source of antioxidant and enzyme-inhibitory agents. Further in vivo studies are encouraged to validate its pharmacological potential.

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黑草叶提取物：抗氧化潜能和对乙酰胆碱酯酶、α-淀粉酶和酪氨酸酶抑制的分子对接见解

天然产品提供抗氧化应激和酶相关疾病的生物活性化合物。本研究研究了通过浸渍法（MAC-ME）、超声辅助提取法（UAE-ME）和索氏提取法（SOE-ME）获得的黑草叶提取物的化学成分、抗氧化性能和酶抑制活性。采用分子对接的方法来评价主要植物化学物质与靶酶的相互作用。其中，总酚（36.42 mg GAEs/g）和类黄酮（34.85 mg REs/g）含量最高。绿原酸含量最高（8355 μg/g），其次是迷迭香酸和木犀草素7-葡萄糖苷。be - me显示出最强的抗氧化活性，IC₅₀值为1.29 mg/mL （DPPH）和1.18 mg/mL (ABTS)，以及对乙酰胆碱酯酶（IC₅₀：1.25 mg/mL）和酪氨酸酶（IC₅₀：1.82 mg/mL）的最有效抑制。分子对接表明迷香酸是关键配体，与乙酰胆碱酯酶（ΔG: -9.48 kcal/mol）、α-淀粉酶（ΔG: -8.72 kcal/mol）和酪氨酸酶（ΔG: -8.12 kcal/mol）具有较强的结合亲和力。这些研究结果表明，牡花，特别是SOE-ME，可能是一种有价值的抗氧化剂和酶抑制剂来源。鼓励进一步的体内研究来验证其药理潜力。

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来源期刊

Industrial Crops and Products 农林科学-农业工程

CiteScore

9.50

自引率

8.50%

发文量

1518

审稿时长

43 days

期刊介绍： Industrial Crops and Products is an International Journal publishing academic and industrial research on industrial (defined as non-food/non-feed) crops and products. Papers concern both crop-oriented and bio-based materials from crops-oriented research, and should be of interest to an international audience, hypothesis driven, and where comparisons are made statistics performed.