Facile Docking and Scoring Studies of Carborane Ligands with Estrogen Receptor
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ok, Kiwon | - |
dc.contributor.author | Jung, Yong Woo | - |
dc.contributor.author | Jee, Jun-Goo | - |
dc.contributor.author | Byun, Youngjoo | - |
dc.date.accessioned | 2021-09-06T02:33:42Z | - |
dc.date.available | 2021-09-06T02:33:42Z | - |
dc.date.created | 2021-06-14 | - |
dc.date.issued | 2013-04-20 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/103490 | - |
dc.description.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. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | KOREAN CHEMICAL SOC | - |
dc.subject | NEUTRON-CAPTURE THERAPY | - |
dc.subject | BORON CLUSTERS | - |
dc.subject | DRUG DESIGN | - |
dc.subject | BEARING | - |
dc.subject | PHARMACOPHORES | - |
dc.subject | MODULATORS | - |
dc.subject | CHEMISTRY | - |
dc.title | Facile Docking and Scoring Studies of Carborane Ligands with Estrogen Receptor | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Jung, Yong Woo | - |
dc.contributor.affiliatedAuthor | Byun, Youngjoo | - |
dc.identifier.doi | 10.5012/bkcs.2013.34.4.1051 | - |
dc.identifier.scopusid | 2-s2.0-84877756766 | - |
dc.identifier.wosid | 000318748000008 | - |
dc.identifier.bibliographicCitation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.34, no.4, pp.1051 - 1054 | - |
dc.relation.isPartOf | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.citation.title | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.citation.volume | 34 | - |
dc.citation.number | 4 | - |
dc.citation.startPage | 1051 | - |
dc.citation.endPage | 1054 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.identifier.kciid | ART001761920 | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.subject.keywordPlus | NEUTRON-CAPTURE THERAPY | - |
dc.subject.keywordPlus | BORON CLUSTERS | - |
dc.subject.keywordPlus | DRUG DESIGN | - |
dc.subject.keywordPlus | BEARING | - |
dc.subject.keywordPlus | PHARMACOPHORES | - |
dc.subject.keywordPlus | MODULATORS | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordAuthor | Carborane | - |
dc.subject.keywordAuthor | In silico docking | - |
dc.subject.keywordAuthor | Scoring functions | - |
dc.subject.keywordAuthor | Estrogen receptor | - |
dc.subject.keywordAuthor | Drug design | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
145 Anam-ro, Seongbuk-gu, Seoul, 02841, Korea+82-2-3290-2963
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.