Anti-HIV cytotoxicity enzyme inhibition and molecular docking studies of quinoline based chalcones as potential non-nucleoside reverse transcriptase inhibitors (NNRT)

Bioorg Chem. 2016 Apr:65:175-82. doi: 10.1016/j.bioorg.2016.02.008. Epub 2016 Mar 2.

Abstract

A series of fourteen (A1 - A14) qunioline based chalcones were screened for reverse transcriptase inhibitors (RT) and found potentially active against RT. Bioassay, theoretical and dockings studies with RT (the enzyme required for reverse transcription of viral RNA) results showed that the type and positions of the substituents seemed to be critical for their inhibition against RT. The bromo and chloro substituted chalcone displayed high degree of inhibition against RT. The A4 andA6 showed high interaction with RT, contributing high free binding energy (ΔG -9.30 and -9.13kcal) and RT inhibition value (IC50 0.10μg/ml and 0.11μg/ml).

Keywords: Acetophenone; Chalcone; Quinoline; RT reverse transcriptase; Theoretical.

MeSH terms

  • Animals
  • Anti-HIV Agents / chemical synthesis
  • Anti-HIV Agents / chemistry
  • Anti-HIV Agents / pharmacology*
  • Cell Line
  • Chalcones / chemical synthesis
  • Chalcones / chemistry
  • Chalcones / pharmacology*
  • Chlorocebus aethiops
  • HIV / drug effects*
  • HIV / enzymology
  • Humans
  • Molecular Docking Simulation*
  • Quinolines / chemistry
  • Quinolines / pharmacology*
  • RNA-Directed DNA Polymerase / metabolism*
  • Reverse Transcriptase Inhibitors / chemical synthesis
  • Reverse Transcriptase Inhibitors / chemistry
  • Reverse Transcriptase Inhibitors / pharmacology*
  • Vero Cells

Substances

  • Anti-HIV Agents
  • Chalcones
  • Quinolines
  • Reverse Transcriptase Inhibitors
  • quinoline
  • RNA-Directed DNA Polymerase