Antioxidant, Antidiabetic, and Antiobesity Properties of Stachys cretica subsp. anatolica and Its LC-MS/MS Analysis: In Vitro and In Silico Studies.

IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
Semih Bulut, Ravzagül Toslak, Muhammed Tilahun Muhammed, Ahmet Kahraman, Mustafa Abdullah Yilmaz
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Abstract

For many years, Stachys species have been traditionally used against various diseases. This study was carried out to analyze the chemical content of the aerial parts of Stachys cretica subsp. anatolica and to investigate its antioxidant, antidiabetic, and antiobesity effects. Moreover, it was aimed to carry out a molecular modeling study between the strongest activity shown by the extract and its main chemical component. Although the antidiabetic and antiobesity effects of the extract were evaluated by enzyme inhibition tests, its chemical content was analyzed by liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS). Molecular modeling studies based on the major component of the extract were investigated by molecular docking and molecular dynamics simulation methods. The extract had significant antioxidant activity and α-glucosidase inhibitory activity (IC50: 24.18 ± 1.44 µg/mL). The extract was found to be rich in quinic acid (55.708 mg/g extract). On the other hand, the computational study disclosed that the major phytocomponents could bind to the α-glucosidase structure and form a stable complex. In conclusion, this extract may be an important resource for pharmaceutical industries.

石竹的抗氧化、抗糖尿病和抗肥胖特性。安纳托利卡及其LC-MS/MS分析:体外和计算机研究。
多年来,Stachys品种传统上被用于治疗各种疾病。本研究分析了白菖蒲(Stachys cretica subsp)地上部分的化学成分。并研究其抗氧化、抗糖尿病和抗肥胖的作用。此外,还旨在对提取物表现出的最强活性与其主要化学成分之间进行分子模拟研究。通过酶抑制试验评价了提取物的抗糖尿病和抗肥胖作用,并采用液相色谱-质谱联用(LC-MS/MS)对其化学成分进行了分析。采用分子对接和分子动力学模拟等方法,对提取物主要成分进行了分子建模研究。提取物具有显著的抗氧化活性和α-葡萄糖苷酶抑制活性(IC50: 24.18±1.44µg/mL)。提取液中奎宁酸含量为55.708 mg/g。另一方面,计算研究表明,主要植物成分可以与α-葡萄糖苷酶结构结合,形成稳定的配合物。综上所述,该提取物可能是制药工业的重要资源。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Chemistry & Biodiversity
Chemistry & Biodiversity 环境科学-化学综合
CiteScore
3.40
自引率
10.30%
发文量
475
审稿时长
2.6 months
期刊介绍: Chemistry & Biodiversity serves as a high-quality publishing forum covering a wide range of biorelevant topics for a truly international audience. This journal publishes both field-specific and interdisciplinary contributions on all aspects of biologically relevant chemistry research in the form of full-length original papers, short communications, invited reviews, and commentaries. It covers all research fields straddling the border between the chemical and biological sciences, with the ultimate goal of broadening our understanding of how nature works at a molecular level. Since 2017, Chemistry & Biodiversity is published in an online-only format.
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