The inhibition effect of garlic-derived compounds on human immunodeficiency virus type 1 and saquinavir

J Biochem Mol Toxicol. 2018 Nov;32(11):e22215. doi: 10.1002/jbt.22215. Epub 2018 Sep 8.


Garlic has been used as a traditional medicine to treat various diseases. Garlic reduces the risk of some diseases. This protective effect is due to the organosulfur compounds of garlic. The aim of this study was to investigate the inhibition effects of garlic-derived compounds on human immunodeficiency virus type 1 (HIV-1) and as the most important anti-HIV-1 medicine. The activation of saquinavir is believed to be the principal mechanism behind the protective effects of HIV-1. Our theoretical calculations are performed for blood phase by using the density functional theory for the main compounds of garlic. The chemical activity and solubility of ajoene and the mainly derived compounds of garlic as theoretical calculations are important for the medical research comparing with the other compounds of the garlic. The theoretical calculations have helped us to determine which active ingredient of the garlic having inhibition effects on HIV-1 and saquinavir.

Keywords: density functional theory (DFT); docking; garlic compounds; human immunodeficiency virus type 1 (HIV-1); saquinavir.

Publication types

  • Comparative Study

MeSH terms

  • Anti-HIV Agents / chemistry
  • Anti-HIV Agents / pharmacology*
  • Antioxidants / chemistry
  • Antioxidants / pharmacology
  • Catalytic Domain
  • Computational Biology
  • Density Functional Theory
  • Disulfides / chemistry
  • Disulfides / pharmacology
  • Drug Interactions
  • Drug Synergism
  • Garlic / chemistry*
  • HIV Protease / chemistry
  • HIV Protease / metabolism*
  • HIV Protease Inhibitors / chemistry
  • HIV Protease Inhibitors / pharmacology*
  • HIV-1 / drug effects*
  • HIV-1 / enzymology
  • Molecular Docking Simulation
  • Phytochemicals / chemistry
  • Phytochemicals / pharmacology*
  • Saquinavir / agonists
  • Saquinavir / antagonists & inhibitors*
  • Saquinavir / chemistry
  • Saquinavir / pharmacology
  • Solubility
  • Sulfoxides


  • Anti-HIV Agents
  • Antioxidants
  • Disulfides
  • HIV Protease Inhibitors
  • Phytochemicals
  • Sulfoxides
  • ajoene
  • HIV Protease
  • p16 protease, Human immunodeficiency virus 1
  • Saquinavir