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Facile Docking and Scoring Studies of Carborane Ligands with Estrogen Receptor

Authors
Ok, KiwonJung, Yong WooJee, Jun-GooByun, Youngjoo
Issue Date
20-4월-2013
Publisher
KOREAN CHEMICAL SOC
Keywords
Carborane; In silico docking; Scoring functions; Estrogen receptor; Drug design
Citation
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.34, no.4, pp.1051 - 1054
Indexed
SCIE
SCOPUS
KCI
Journal Title
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
Volume
34
Number
4
Start Page
1051
End Page
1054
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/103490
DOI
10.5012/bkcs.2013.34.4.1051
ISSN
0253-2964
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 scoring-function 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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약학대학 (약학과)
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