期刊论文

Molecular Dynamics of the interaction between the Connecting Mode of DNJ and Sugar Metabolic Enzymes by Molecular Docking

Guo, S.-Y.

中文

现代食品科技

1673-9078

2018

34

6

143-148 and 243

10.13982/j.mfst.1673-9078.2018.6.019

湖南省教育厅科学研究项目（14B091）；

本校为第一且通讯机构

1-脱氧野尻霉素（DNJ）是从桑叶中发现的一种天然生物碱,由于其结构与葡萄糖相似,可竞争性抑制糖苷酶活性,从而显著降低多糖的降解水平。本试验采用分子对接和分子动力学模拟方法,从PTP1B、PPARα、PPARγ、α-淀粉酶（α-Amylase）和α-葡萄糖苷酶（α-Glucosidase）等蛋白中确定了DNJ的作用靶标,并阐明其作用模式。结果表明,α-Glucosidase与DNJ的结合力有绝对优势,进一步的氢键分析和能量分解结果表明,Glu268、Asp330和Asp199是关键残基,在DNJ与α-葡萄糖苷酶结合中有重要作用,其作用方式是形成稳定的氢键作用,静电力作用和极性溶剂化能是主要的结合力来源。DNJ小分子通过与上述关键残基的作...

1-Deoxynojirimycin (DNJ) is a natural alkaloid found in mulberry leaf, which can significantly delay the degradation process of polysaccharides as a potent glycemic enzyme due to similar to the structure of glucose. This experiment identified the targets of DNJ and clarified their action models from PTP1B, PPAR alpha, PPAR gamma, alpha Amylase (alpha Amylase) and alpha glycosidase enzymes (alpha - glucosidase) in protein by the molecular docking and molecular dynamics simulation method. The results showed that the alpha -glucosidase had absolut...