Facile docking and scoring studies of carborane ligands with estrogen receptor

Kiwon Ok, Yong Woo Jung, Jun Goo Jee, Youngjoo Byun

Research output: Contribution to journalArticle

Abstract

Closo-carborane has been considered as an efficient boron-carrier for boron neutron capture therapy (BNCT) and an attractive surrogate of lipophilic phenyl or cyclohexyl ring in drug design. Despite a great number of carborane-containing ligands have been synthesized and evaluated, molecular modeling studies of carborane ligands with macromolecules have been rarely reported. We herein describe a facile docking and scoringfunction strategy of 16 carborane ligands with an estrogen receptor by using the commercial Gaussian, Chem3D Pro and Discovery Studio (DS) computational programs. Docked poses of the carborane ligands in silico exhibited similar binding modes to that of the crystal ligand in the active site of estrogen receptor. Score analysis of the best docked pose for each ligand indicated that the Ligscore1 and the Dockscore have a moderate correlation with in vitro biological activity. This is the first report on the scoring-correlation studies of carborane ligands with macromolecules. The integrated Gaussian-DS approach has a potential application for virtual screening, De novo design, and optimization of carborane ligands in medicinal chemistry.

Original languageEnglish (US)
Pages (from-to)1051-1054
Number of pages4
JournalBulletin of the Korean Chemical Society
Volume34
Issue number4
DOIs
StatePublished - Apr 20 2013

Keywords

  • Carborane
  • Drug design
  • Estrogen receptor
  • In silico docking
  • Scoring functions

ASJC Scopus subject areas

  • Chemistry(all)

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