Molecular interactions of flavonoids to pepsin: Insights from spectroscopic and molecular docking studies

被引：45

作者：

Zeng, Hua-jin ^{[1
]}

Yang, Ran ^{[2
]}

Liang, Huili ^{[1
]}

Qu, Ling-bo ^{[2
,3
]}

机构：

[1] Zhengzhou Univ, Sch Pharmaceut Sci, Zhengzhou 450001, Peoples R China

[2] Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Peoples R China

[3] Henan Univ Technol, Sch Chem & Chem Engn, Zhengzhou 450001, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 151卷

基金：

中国国家自然科学基金;

关键词：

Flavonoid; Pepsin; Interaction; Fluorescence spectroscopy; Molecular docking; BOVINE SERUM-ALBUMIN; BINDING INTERACTION; FLUORESCENCE; LYSOZYME;

D O I：

10.1016/j.saa.2015.06.059

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

In the work described on this paper, the inhibitory effect of 10 flavonoids on pepsin and the interactions between them were investigated by a combination of spectroscopic and molecular docking methods. The results indicated that all flavonoids could bind with pepsin to form flavonoid-pepsin complexes. The binding parameters obtained from the data at different temperatures revealed that flavonoids could spontaneously interact with pepsin mainly through electrostatic forces and hydrophobic interactions with one binding site. According to synchronous and three-dimensional fluorescence spectra and molecular docking results, all flavonoids bound directly into the enzyme cavity site and the binding influenced the microenvironment and conformation of the pepsin activity site which resulted in the reduced enzyme activity. The present study provides direct evidence at a molecular level to understand the mechanism of digestion caused by flavonoids. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：576 / 590

页数：15

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