Synthesis, antiviral, DFT and molecular docking studies of some novel 1,2,4-triazine nucleosides as potential bioactive compounds

Carbohydr Res. 2021 Feb:500:108246. doi: 10.1016/j.carres.2021.108246. Epub 2021 Jan 22.

Abstract

A novel series of nucleosides with potential antiviral activity have been synthesized and characterized using IR, MS, 1D NMR and 2D NMR data. The antiviral activity of the synthesized compounds was assessed against the Coxsackie B virus and Hepatitis A virus (HAV-10). The results revealed that compound 6 is equipotent to the standard drug Ribavirin against HAV-10. Also, some computational studies, such as the prediction of pharmacokinetic properties, toxicity, and bioactivity, have been done.

Keywords: ADME toxicity; Bioactivity; Coxsackie B virus; Hepatitis a virus; Molecular docking; Triazine nucleosides.

MeSH terms

  • Antiviral Agents / chemical synthesis
  • Antiviral Agents / chemistry
  • Antiviral Agents / pharmacology*
  • Density Functional Theory*
  • Enterovirus B, Human / drug effects*
  • Hepatitis A virus / drug effects*
  • Microbial Sensitivity Tests
  • Molecular Docking Simulation*
  • Molecular Structure
  • Nucleosides / chemical synthesis
  • Nucleosides / chemistry
  • Nucleosides / pharmacology*
  • Triazines / chemical synthesis
  • Triazines / chemistry
  • Triazines / pharmacology*

Substances

  • Antiviral Agents
  • Nucleosides
  • Triazines
  • 1,2,4-triazine