Facile Docking and Scoring Studies of Carborane Ligands with Estrogen Receptor
Facile Docking and Scoring Studies of Carborane Ligands with Estrogen Receptor
- 주제(키워드) Carborane , In silico docking , Scoring functions , Estrogen receptor , Drug design
- 발행기관 대한화학회
- 발행년도 2013
- 총서유형 Journal
- UCI G704-000067.2013.34.4.004
- KCI ID ART001761920
- 본문언어 영어
초록/요약
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.
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