利用UPLC-Q-TOF-MS/MS分析和分子对接技术全面筛选和表征食用药用植物Pholidota cantonensis Rolfe中的α-葡萄糖苷酶抑制成分

IF 3.1 2区 农林科学 Q2 CHEMISTRY, APPLIED Plant Foods for Human Nutrition Pub Date : 2024-09-01 Epub Date: 2024-08-09 DOI:10.1007/s11130-024-01216-4
Meng Tian, Xuejian Chang, Xiqing Chen, Fengyao Qian, Xinyu Liu, Yedan Hu, Xin Lu, Jianbin Wang, Hailian Yuan, Qijun Dai, Liang Liu
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As a result, the 50% ethanol fraction obtained from D101 macroporous adsorption resin column chromatography (D50 fraction) had the highest total phenol content (353.83 ± 6.06 mg GAE/g) and the most prominent α-glucosidase inhibitory activity (IC<sub>50</sub> = 30.01 ± 7.30 µg/mL). Forty-five compounds were identified from the D50 fraction by using UPLC-Q-TOF-MS/MS analysis. Molecular docking results showed that six main constituents, namely, crepidatin, 2,7-dihydroxy-4-methoxyl-9,10-dihydrophenylene, 4,4',5,6-tetrahydroxystilbene, 4,7-dihydroxy-2-methoxyl-9,10-dihydrophenylene, (-)-lariciresinol, and thunalbene, in the D50 fraction occupied the catalytic sites of α-glucosidase through strong hydrophobic interactions, hydrogen bonding, and other patterns. The binding energies were between - 29.95 and - 11.41 kJ/mol, indicating good binding between the tested compounds and α-glucosidase. 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引用次数: 0

摘要

Pholidota cantonensis Rolfe 是兰科 Pholidota 属的一种可食用药用植物。据报道,这种植物具有抗α-葡萄糖苷酶活性。迄今为止,人们对其具有抗α-葡萄糖苷酶活性的活性物质知之甚少。在本研究中,我们旨在利用超高效液相色谱-四极杆飞行时间质谱(UPLC-Q-TOF-MS/MS)分析和分子对接技术筛选和表征坎顿金丝桃的α-葡萄糖苷酶抑制组分。结果,从 D101 大孔吸附树脂柱层析中得到的 50% 乙醇馏分(D50 馏分)总酚含量最高(353.83 ± 6.06 mg GAE/g),α-葡萄糖苷酶抑制活性最突出(IC50 = 30.01 ± 7.30 µg/mL)。通过 UPLC-Q-TOF-MS/MS 分析,从 D50 馏分中鉴定出 45 个化合物。分子对接结果显示,六种主要成分,即crepidatin、2,7-二羟基-4-甲氧基-9,10-二氢亚苯基、4,4',5,6-四羟基二苯乙烯、4,7-二羟基-2-甲氧基-9、D50馏分中的10-二氢亚苯基、(-)-落叶松脂醇和胭脂树烯通过强烈的疏水相互作用、氢键和其他模式占据了α-葡萄糖苷酶的催化位点。结合能介于 - 29.95 和 - 11.41 kJ/mol 之间,表明受试化合物与 α-葡萄糖苷酶的结合良好。具有α-葡萄糖苷酶抑制活性的活性成分可能包括菲、二苯乙烯类、二苄基和木脂素。D50 部分具有开发预防和治疗糖尿病(DM)创新药物的潜在价值,值得深入研究。
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Comprehensive Screening and Characterization of α-glucosidase Inhibitory Components in the Edible Medicinal Plant Pholidota cantonensis Rolfe Using UPLC-Q-TOF-MS/MS Analysis and Molecular Docking.

Pholidota cantonensis Rolfe is an edible medicinal plant in the genus Pholidota of the family Orchidaceae. This plant is used to prepare medicated food in China and has been reported to possess anti-α-glucosidase activity. To date, little is known about the active substances responsible for the observed anti-α-glucosidase activity. In the present study, we aimed to screen and characterize the α-glucosidase inhibitory fraction of P. cantonensis using ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS) analysis and molecular docking. As a result, the 50% ethanol fraction obtained from D101 macroporous adsorption resin column chromatography (D50 fraction) had the highest total phenol content (353.83 ± 6.06 mg GAE/g) and the most prominent α-glucosidase inhibitory activity (IC50 = 30.01 ± 7.30 µg/mL). Forty-five compounds were identified from the D50 fraction by using UPLC-Q-TOF-MS/MS analysis. Molecular docking results showed that six main constituents, namely, crepidatin, 2,7-dihydroxy-4-methoxyl-9,10-dihydrophenylene, 4,4',5,6-tetrahydroxystilbene, 4,7-dihydroxy-2-methoxyl-9,10-dihydrophenylene, (-)-lariciresinol, and thunalbene, in the D50 fraction occupied the catalytic sites of α-glucosidase through strong hydrophobic interactions, hydrogen bonding, and other patterns. The binding energies were between - 29.95 and - 11.41 kJ/mol, indicating good binding between the tested compounds and α-glucosidase. The active ingredients responsible for the α-glucosidase inhibitory activity may include phenanthrenes, stilbenes, dibenzyls, and lignans. The D50 fraction has potential value for developing innovative drugs for the prevention and treatment of diabetes mellitus (DM) and is worthy of in-depth research.

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来源期刊
Plant Foods for Human Nutrition
Plant Foods for Human Nutrition 工程技术-食品科技
CiteScore
6.80
自引率
7.50%
发文量
89
审稿时长
12-24 weeks
期刊介绍: Plant Foods for Human Nutrition (previously Qualitas Plantarum) is an international journal that publishes reports of original research and critical reviews concerned with the improvement and evaluation of the nutritional quality of plant foods for humans, as they are influenced by: - Biotechnology (all fields, including molecular biology and genetic engineering) - Food science and technology - Functional, nutraceutical or pharma foods - Other nutrients and non-nutrients inherent in plant foods
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