Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.

Transketolase is an enzyme involved in a critical step of the non-oxidative branch of the pentose phosphate pathway whose inhibition could lead to new anticancer drugs. Here, we report new human transketolase inhibitors, based on the phenyl urea scaffold, found by applying structure-based virtual sc...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Cristian Obiol-Pardo, Gema Alcarraz-Vizán, Marta Cascante, Jaime Rubio-Martinez
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2012
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d458edd476664dbca8afdd9aa8834aa5
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:d458edd476664dbca8afdd9aa8834aa5
record_format	dspace
spelling	oai:doaj.org-article:d458edd476664dbca8afdd9aa8834aa52021-11-18T07:26:09ZDiphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.1932-620310.1371/journal.pone.0032276https://doaj.org/article/d458edd476664dbca8afdd9aa8834aa52012-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/22403640/pdf/?tool=EBIhttps://doaj.org/toc/1932-6203Transketolase is an enzyme involved in a critical step of the non-oxidative branch of the pentose phosphate pathway whose inhibition could lead to new anticancer drugs. Here, we report new human transketolase inhibitors, based on the phenyl urea scaffold, found by applying structure-based virtual screening. These inhibitors are designed to cover a hot spot in the dimerization interface of the homodimer of the enzyme, providing for the first time compounds with a suggested novel binding mode not based on mimicking the thiamine pyrophosphate cofactor.Cristian Obiol-PardoGema Alcarraz-VizánMarta CascanteJaime Rubio-MartinezPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 7, Iss 3, p e32276 (2012)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Cristian Obiol-Pardo Gema Alcarraz-Vizán Marta Cascante Jaime Rubio-Martinez Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.
description	Transketolase is an enzyme involved in a critical step of the non-oxidative branch of the pentose phosphate pathway whose inhibition could lead to new anticancer drugs. Here, we report new human transketolase inhibitors, based on the phenyl urea scaffold, found by applying structure-based virtual screening. These inhibitors are designed to cover a hot spot in the dimerization interface of the homodimer of the enzyme, providing for the first time compounds with a suggested novel binding mode not based on mimicking the thiamine pyrophosphate cofactor.
format	article
author	Cristian Obiol-Pardo Gema Alcarraz-Vizán Marta Cascante Jaime Rubio-Martinez
author_facet	Cristian Obiol-Pardo Gema Alcarraz-Vizán Marta Cascante Jaime Rubio-Martinez
author_sort	Cristian Obiol-Pardo
title	Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.
title_short	Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.
title_full	Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.
title_fullStr	Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.
title_full_unstemmed	Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.
title_sort	diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.
publisher	Public Library of Science (PLoS)
publishDate	2012
url	https://doaj.org/article/d458edd476664dbca8afdd9aa8834aa5
work_keys_str_mv	AT cristianobiolpardo diphenylureaderivativesasinhibitorsoftransketolaseastructurebasedvirtualscreening AT gemaalcarrazvizan diphenylureaderivativesasinhibitorsoftransketolaseastructurebasedvirtualscreening AT martacascante diphenylureaderivativesasinhibitorsoftransketolaseastructurebasedvirtualscreening AT jaimerubiomartinez diphenylureaderivativesasinhibitorsoftransketolaseastructurebasedvirtualscreening
_version_	1718423501486948352

Diphenyl urea derivatives as inhibitors of transketolase: a structure-based virtual screening.

Ejemplares similares