通过计算机模拟模拟秋莲根水提物对α -葡萄糖苷酶的抑制作用

IF 0.8 Q3 MULTIDISCIPLINARY SCIENCES
A. Safitri, Dewi Ratih Tirto Sari, F. Fatchiyah, A. Roosdiana
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引用次数: 2

摘要

本研究旨在通过计算对接分析,分析秋莲根水提物对α -葡萄糖苷酶蛋白的抑制活性。选择甜菜碱、大豆苷元和hispidulin三种主要化合物作为配体;以槲皮素和阿卡波糖为对照物。基于评分函数,使用HEX 8.0.0程序进行计算对接分析,并使用Discovery Studio Visualizer v19.1.0.18287(2019版)进行可视化。配体与α -葡萄糖苷酶蛋白的相互作用表现出不同的结合模式。酶与这些配体相互作用的键的类型是氢键和疏水键。甜菜碱、大豆苷元、hispidulin、槲皮素和阿卡波糖与α -葡萄糖苷酶蛋白对接产生的能量分别为- 167.6、- 249.5、- 251.2、- 241.5和- 322.1 cal/mol。阿卡波糖的能量最低,说明它与α -葡萄糖苷酶的相互作用最强,其次是hispidulin、大豆黄酮、槲皮素和甜菜碱。与配体相互作用的氨基酸残基有His717、Met363、Arg608、Pro361、Phe362、Leu865、Glu869、Arg594和asp356。目前的研究表明,结核根水提取物具有作为α -葡萄糖苷酶蛋白抑制剂和抗糖尿病药物的潜力。尽管如此,还需要进一步的研究来支持这一模型研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Modeling of Aqueous Root Extract Compounds of Ruellia tuberosa L. for Alpha-Glucosidase Inhibition Through in Silico Study
This study aims to analyze the inhibitory activities of aqueous root extract compounds of Ruellia tuberosa L. toward alphaglucosidase protein by computational docking analysis. Three major compounds contained in the extracts (i.e., betaine, daidzein, and hispidulin) were selected as ligands; quercetin and acarbose were used as the reference. Computational docking analysis was performed using the HEX 8.0.0 program and visualized using the Discovery Studio Visualizer v19.1.0.18287 (2019 version) on the basis of the scoring functions. The interactions between ligands and alpha-glucosidase protein showed different binding patterns. The types of bonds involved in the interaction between the enzyme and these ligands were hydrogen and hydrophobic bonds. Energy generated from docking of betaine, daidzein, hispidulin, quercetin, and acarbose to alpha-glucosidase protein were −167.6, −249.5, −251.2, −241.5, and −322.1 cal/mol, respectively. Acarbose had the lowest energy, indicating that it has the strongest interaction with alpha-glucosidase, followed by hispidulin, daidzein, quercetin, and betaine. Amino acid residues that interacted with the ligands were His717, Met363, Arg608, Pro361, Phe362, Leu865, Glu869, Arg594, andAsp356. The current research shows that R. tuberosa L. aqueous root extracts have the potential to be used as an inhibitor for the alpha-glucosidase protein and as an antidiabetic agent. Nonetheless, further studies are needed to support this modeling study.
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来源期刊
Makara Journal of Science
Makara Journal of Science MULTIDISCIPLINARY SCIENCES-
CiteScore
1.30
自引率
20.00%
发文量
24
审稿时长
24 weeks
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