Biosynthesis of novel 7,8-dihydroxyflavone glycoside derivatives and in silico study of their effects on BACE1 inhibition

Biotechnol Appl Biochem. 2018 Mar;65(2):128-137. doi: 10.1002/bab.1570. Epub 2017 Jul 17.

Abstract

7,8-Dihydroxyflavone (7,8-DHF) has been conjugated with glucose moiety to produce glucoside derivatives. Three analogues of 7,8-DHF (7-O-β-d-glucosyl-8-hydroxyflavone, 7-hydroxy-8-O-β-d-glucosyl flavone, and 7,8-di-O-β-d-glucosylflavone) have been successfully produced from in vitro reaction using glycosyltransferase of Bacillus licheniformis. Production of these 7,8-DHF derivatives were shifted to cheaper and easier approach in this study by using engineered Escherichia coli BL21 (DE3) ΔpgiΔzwfΔushA cells in which the flow of glucose-6-phospahte toward glycolysis and pentose phosphate pathway and hydrolysis of UDP-α-d-glucose were blocked while directing the carbon flux toward UDP-α-d-glucose by overexpressing UDP-α-d-glucose pathway genes. Supplementation of 300 μM of 7,8-DHF to the culture resulted in production of 171 μM of 7-O-β-d-glucosyl-8-hydroxyflavone, 68 μM of 7-hydroxy-8-O-β-d-glucoxyflavone, and 55 μM of 7,8-di-O-β-d-glucoxyflavone in laboratory-scale 3-L fermentor, representing 98% bioconversion of initially fed substrate to respective glucoside derivatives within 48 H. These products were characterized by high-performance liquid chromatography-photodiode array (HPLC-PDA), HPLC-PDA-quadruple time of flight-electron spray ionization mass spectrometry, and nuclear magnetic resonance analyses. These newly synthesized derivatives were found to be able to interact with amino acids of active site of human β-site amyloid precursor protein cleaving β-site amyloid precursor protein cleaving enzyme 1 (BACE1) β-secretase enzyme in in silico studies, thus displaying possible application in cure of Alzheimer's disease.

Keywords: 7,8-dihydroxyflavone; BACE1; glucoside derivatives.

MeSH terms

  • Amyloid Precursor Protein Secretases / antagonists & inhibitors*
  • Amyloid Precursor Protein Secretases / metabolism
  • Aspartic Acid Endopeptidases / antagonists & inhibitors*
  • Aspartic Acid Endopeptidases / metabolism
  • Bacillus licheniformis / enzymology
  • Bacillus licheniformis / genetics
  • Bacillus licheniformis / metabolism
  • Biosynthetic Pathways
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / metabolism*
  • Enzyme Inhibitors / pharmacology*
  • Escherichia coli / enzymology
  • Escherichia coli / genetics
  • Escherichia coli / metabolism
  • Flavones / chemistry
  • Flavones / metabolism*
  • Flavones / pharmacology*
  • Glycosides / chemistry
  • Glycosides / metabolism*
  • Glycosides / pharmacology*
  • Glycosyltransferases / genetics
  • Glycosyltransferases / metabolism
  • Humans
  • Industrial Microbiology / methods
  • Metabolic Engineering / methods
  • Metabolic Networks and Pathways
  • Molecular Docking Simulation

Substances

  • 6,7-dihydroxyflavone
  • Enzyme Inhibitors
  • Flavones
  • Glycosides
  • Glycosyltransferases
  • Amyloid Precursor Protein Secretases
  • Aspartic Acid Endopeptidases
  • BACE1 protein, human