Identification of new anti-Candida compounds by ligand-based pharmacophore virtual screening

J Enzyme Inhib Med Chem. 2016 Dec;31(6):1703-6. doi: 10.3109/14756366.2016.1156103. Epub 2016 Mar 17.

Abstract

Candida albicans represents the most prevalent microbial population in mucosal and systemic infections, usually confined to severely immunocompromised people. Considering the increase of resistant strains and the demand for new antifungal drugs endowed with innovative mechanism of action, we performed a ligand-based virtual screening in order to identify new anti-Candida compounds. Starting from a large library of natural/semisynthetic products and several published synthesized compounds, three coumarin derivatives were discovered in silico as new hit compounds and submitted to the in vitro assay in order to confirm their predicted biological activity.

Keywords: (thiazol-2-yl)hydrazines; Candida; coumarin; ligand-based approach; virtual screening.

MeSH terms

  • Antifungal Agents / chemistry
  • Antifungal Agents / pharmacology*
  • Candida albicans / drug effects*
  • Ligands
  • Microbial Sensitivity Tests

Substances

  • Antifungal Agents
  • Ligands