The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening

We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (>50% at 100 μM) against aurora kinase. Based on the explored...

Descripción completa

Detalles Bibliográficos
Autores principales: Kim, Jun-Tae, Jung, Seo Hee, Kang, Sun Young, Ryu, Chung-Kyu, Kang, Nam Sook
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2014
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4264174/
https://www.ncbi.nlm.nih.gov/pubmed/25383681
http://dx.doi.org/10.3390/ijms151120403
_version_ 1782348684424380416
author Kim, Jun-Tae
Jung, Seo Hee
Kang, Sun Young
Ryu, Chung-Kyu
Kang, Nam Sook
author_facet Kim, Jun-Tae
Jung, Seo Hee
Kang, Sun Young
Ryu, Chung-Kyu
Kang, Nam Sook
author_sort Kim, Jun-Tae
collection PubMed
description We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (>50% at 100 μM) against aurora kinase. Based on the explored fragment scaffold, we selected two compounds in our synthesized library and validated the biological activity against Aurora kinase.
format Online
Article
Text
id pubmed-4264174
institution National Center for Biotechnology Information
language English
publishDate 2014
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-42641742014-12-12 The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening Kim, Jun-Tae Jung, Seo Hee Kang, Sun Young Ryu, Chung-Kyu Kang, Nam Sook Int J Mol Sci Article We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (>50% at 100 μM) against aurora kinase. Based on the explored fragment scaffold, we selected two compounds in our synthesized library and validated the biological activity against Aurora kinase. MDPI 2014-11-06 /pmc/articles/PMC4264174/ /pubmed/25383681 http://dx.doi.org/10.3390/ijms151120403 Text en © 2014 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kim, Jun-Tae
Jung, Seo Hee
Kang, Sun Young
Ryu, Chung-Kyu
Kang, Nam Sook
The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
title The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
title_full The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
title_fullStr The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
title_full_unstemmed The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
title_short The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
title_sort discovery of aurora kinase inhibitor by multi-docking-based virtual screening
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4264174/
https://www.ncbi.nlm.nih.gov/pubmed/25383681
http://dx.doi.org/10.3390/ijms151120403
work_keys_str_mv AT kimjuntae thediscoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT jungseohee thediscoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT kangsunyoung thediscoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT ryuchungkyu thediscoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT kangnamsook thediscoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT kimjuntae discoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT jungseohee discoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT kangsunyoung discoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT ryuchungkyu discoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening
AT kangnamsook discoveryofaurorakinaseinhibitorbymultidockingbasedvirtualscreening

Ejemplares similares