Identification of the effective a-amylase inhibitors from Dalbergia odorifera: Virtual screening, spectroscopy, molecular docking, and molecular dynamic simulation

被引：20
作者：
Zhang, Jingjing [1 ]
Ding, Weizhe [1 ]
Tang, Zhipeng [1 ]
Kong, Yuchi [1 ]
Liu, Jianli [1 ,2 ]
Cao, Xiangyu [1 ,2 ]
机构：
[1] Liaoning Univ, Sch Life Sci, 66 Chongshan Middle Rd, Shenyang 110036, Peoples R China
[2] 66 Chongshan Middle Rd, Shenyang 110036, Peoples R China
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2022年 / 280卷
基金：
中国国家自然科学基金;
关键词：
alpha-Amylase; Dalbergia odorifera; Eriodictyol; Interaction; BOVINE SERUM-ALBUMIN; ALPHA-AMYLASE; GLUCOSIDASE; MECHANISM; BINDING; DRUG; STARCH; PLANTS;
D O I：
10.1016/j.saa.2022.121448
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Inhibiting the activity of alpha-amylase has been considered as one efficient way to prevent and treat type 2 diabetes recently. Dalbergia odorifera, a kind of Leguminosae plant, has a positive therapeutic effect on type 2 diabetes, possibly contributing by some constituents that can inhibit the activity of alpha-amylase. In this study, we found that eriodictyol was one potential constituent through virtual screening. The interaction mode between eriodictyol and alpha-amylase was elucidated by molecular docking, multi-spectroscopic analysis, and molecular dynamic simulation. The results revealed that eriodictyol quenched the intrinsic fluorescence of alpha-amylase, and the quenching mode was static quenching. Eriodictyol could spontaneously interact with alpha-amylase, mostly stabilized and influenced by the hydrophobic interaction, while the binding sites (n) was 1.13 +/- 0.07 and binding constant (K-b) was (1.43 +/- 0.14) x 10(5) at 310 K, respectively. In addition, FT-IR and CD had been applied to identify that eriodictyol can trigger the conformational change of alpha-amylase. Taken together, the results provided some experimental data for developing new alpha-amylase inhibitors from Dalbergia odorifera, which may further prevent and treat diabetes and diabetes complications.
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页数：10
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