Virtual Screening of Acyclovir Derivatives as Potential Antiviral Agents: Design, Synthesis, and Biological Evaluation of New Acyclic Nucleoside ProTides

J Med Chem. 2017 Sep 28;60(18):7876-7896. doi: 10.1021/acs.jmedchem.7b01009. Epub 2017 Sep 19.

Abstract

Following our findings on the anti-human immunodeficiency virus (HIV) activity of acyclovir (ACV) phosphate prodrugs, we herein report the ProTide approach applied to a series of acyclic nucleosides aimed at the identification of novel and selective antiviral, in particular anti-HIV agents. Acyclic nucleoside analogues used in this study were identified through a virtual screening using HIV-reverse transcriptase (RT), adenylate/guanylate kinase, and human DNA polymerase γ. A total of 39 new phosphate prodrugs were synthesized and evaluated against HIV-1 (in vitro and ex vivo human tonsillar tissue system) and human herpes viruses. Several ProTide compounds showed substantial potency against HIV-1 at low micromolar range while the parent nucleosides were not effective. Also, pronounced inhibition of herpesvirus replication was observed. A carboxypeptidase-mediated hydrolysis study was performed for a selection of compounds to assess the formation of putative metabolites and support the biological activity observed.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, N.I.H., Intramural

MeSH terms

  • Acyclovir / analogs & derivatives*
  • Acyclovir / pharmacology*
  • Anti-HIV Agents / chemistry*
  • Anti-HIV Agents / pharmacology*
  • Cell Line
  • Drug Design
  • HIV Infections / drug therapy
  • HIV Infections / virology
  • HIV Reverse Transcriptase / metabolism
  • HIV-1 / drug effects*
  • HIV-1 / enzymology
  • Herpes Simplex / drug therapy
  • Herpes Simplex / virology
  • Humans
  • Molecular Docking Simulation
  • Nucleosides / chemistry*
  • Nucleosides / pharmacology*
  • Simplexvirus / drug effects
  • Virus Replication / drug effects

Substances

  • Anti-HIV Agents
  • Nucleosides
  • HIV Reverse Transcriptase
  • Acyclovir