Epigallocatechin gallate, an active green tea compound inhibits the Zika virus entry into host cells via binding the envelope protein

Int J Biol Macromol. 2017 Nov;104(Pt A):1046-1054. doi: 10.1016/j.ijbiomac.2017.06.105. Epub 2017 Jun 28.

Abstract

Emerging infections of Zika virus (ZIKV) are associated with serious consequences like microcephaly and Guillain-Barré syndrome. It leads to a situation of global health emergency and demand an intensive research investigation to develop safe and effective therapeutics. Various efforts have been made to reduce the pathological pressure of ZIKV, but no effective drug has been introduced against ZIKV infections. A recent study has reported the inhibition of ZIKV entry into the host cells by an active green tea ingredient, Epigallocatechin Gallate (EGCG) in Vero E6cells. The effect of EGCG seems remarkable but lacking the information of the mechanism of action. In this study, we have investigated the binding site (Site1) of EGCG on envelope protein and provided the insights into various interactions of molecule with the binding site using molecular docking studies. Further, using molecular dynamics approaches we proposed the possible associated mechanism of inhibition of ZIKV entry by EGCG molecule. EGCG has found to interact with several residues and providing stability to the protein conformations up to 50ns simulations.

Keywords: Envelope protein; Epigallocatechin gallate; Zika virus.

MeSH terms

  • Antiviral Agents / metabolism
  • Antiviral Agents / pharmacology
  • Catechin / analogs & derivatives*
  • Catechin / metabolism
  • Catechin / pharmacology
  • Ligands
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • Protein Binding
  • Protein Conformation
  • Tea / chemistry*
  • Thermodynamics
  • Viral Envelope Proteins / chemistry
  • Viral Envelope Proteins / metabolism*
  • Virus Internalization / drug effects*
  • Zika Virus / drug effects*
  • Zika Virus / metabolism
  • Zika Virus / physiology*

Substances

  • Antiviral Agents
  • Ligands
  • Tea
  • Viral Envelope Proteins
  • Catechin
  • epigallocatechin gallate