Fullerene Derivatives of Nucleoside HIV Reverse Transcriptase Inhibitors-In Silico Activity Prediction

Int J Mol Sci. 2018 Oct 19;19(10):3231. doi: 10.3390/ijms19103231.

Abstract

Here we present new derivatives of nucleoside reverse transcriptase inhibitors with a C20 fullerene. The computational chemistry methods used in this study evaluate affinity of designed compounds towards the HIV-1 reverse transcriptase (RT) binding site and select the most active ones. The best of the designed compounds have superior or similar affinity to RT active site in comparison to most active test compounds, including drugs used in anti-HIV therapy.

Keywords: HIV; NRTI; drug design; fullerenes; molecular docking; reverse transcriptase.

MeSH terms

  • Antiviral Agents / chemistry*
  • Antiviral Agents / pharmacology
  • Drug Discovery
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology
  • Fullerenes / chemistry*
  • HIV Reverse Transcriptase / antagonists & inhibitors*
  • HIV Reverse Transcriptase / chemistry
  • Molecular Docking Simulation*
  • Protein Binding
  • Quantitative Structure-Activity Relationship

Substances

  • Antiviral Agents
  • Enzyme Inhibitors
  • Fullerenes
  • HIV Reverse Transcriptase