Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors

Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required in several cancer treatments. Numerous compounds with very different molecular structures have been suggested as HER2 inhibitors. Here we perform quantitative structure-activity relationship (QSAR) anal...

Descripción completa

Detalles Bibliográficos
Autores principales:	Duchowicz, Pablo Román, Fioressi, Silvina E., Castro, Eduardo Alberto, Wróbel, Karolina, Ibezim, Nnenna E., Bacelo, Daniel E.
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2017
Materias:	Ciencias Exactas Física Química cancer HER2 QSAR tyrosine kinase protein
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/106997 https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.201700436
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-106997
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Física Química cancer HER2 QSAR tyrosine kinase protein
spellingShingle	Ciencias Exactas Física Química cancer HER2 QSAR tyrosine kinase protein Duchowicz, Pablo Román Fioressi, Silvina E. Castro, Eduardo Alberto Wróbel, Karolina Ibezim, Nnenna E. Bacelo, Daniel E. Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
topic_facet	Ciencias Exactas Física Química cancer HER2 QSAR tyrosine kinase protein
description	Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required in several cancer treatments. Numerous compounds with very different molecular structures have been suggested as HER2 inhibitors. Here we perform quantitative structure-activity relationship (QSAR) analysis on 444 of such compounds to investigate the molecular properties that may influence its efficiency. Models based on 1D and 2D flexible molecular descriptors are proposed to develop simple models based solely on constitutional and topological molecular features. A large number of nonconformational descriptors (17974) was used to thoroughly explore the structural characteristics that influence the HER2 inhibitory activity. Three different approaches were explored using: 1) Molecular Descriptors, 2) Flexible Molecular Descriptors, and 3) Hybrid Descriptors. A QSAR model for HER2 inhibitors was successfully developed. Some properties such as electronegativity, aromatic character, and the presence of amino groups appear as molecular characteristics that may have influence in the HER2 inhibitory activity.
format	Articulo Articulo
author	Duchowicz, Pablo Román Fioressi, Silvina E. Castro, Eduardo Alberto Wróbel, Karolina Ibezim, Nnenna E. Bacelo, Daniel E.
author_facet	Duchowicz, Pablo Román Fioressi, Silvina E. Castro, Eduardo Alberto Wróbel, Karolina Ibezim, Nnenna E. Bacelo, Daniel E.
author_sort	Duchowicz, Pablo Román
title	Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
title_short	Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
title_full	Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
title_fullStr	Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
title_full_unstemmed	Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
title_sort	conformation-independent qsar study on human epidermal growth factor receptor-2 (her2) inhibitors
publishDate	2017
url	http://sedici.unlp.edu.ar/handle/10915/106997 https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.201700436
work_keys_str_mv	AT duchowiczpabloroman conformationindependentqsarstudyonhumanepidermalgrowthfactorreceptor2her2inhibitors AT fioressisilvinae conformationindependentqsarstudyonhumanepidermalgrowthfactorreceptor2her2inhibitors AT castroeduardoalberto conformationindependentqsarstudyonhumanepidermalgrowthfactorreceptor2her2inhibitors AT wrobelkarolina conformationindependentqsarstudyonhumanepidermalgrowthfactorreceptor2her2inhibitors AT ibezimnnennae conformationindependentqsarstudyonhumanepidermalgrowthfactorreceptor2her2inhibitors AT bacelodaniele conformationindependentqsarstudyonhumanepidermalgrowthfactorreceptor2her2inhibitors
bdutipo_str	Repositorios
_version_	1764820443550711808

Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors

Ejemplares similares