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...

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Guardado en:
Detalles Bibliográficos
Publicado: 2017
Materias:
Cancer
HER2
QSAR
Tyrosine kinase protein
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v2_n13_p3725_Duchowicz
http://hdl.handle.net/20.500.12110/paper_23656549_v2_n13_p3725_Duchowicz
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_23656549_v2_n13_p3725_Duchowicz
record_format dspace
spelling paper:paper_23656549_v2_n13_p3725_Duchowicz2023-06-08T16:35:50Z Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors Cancer HER2 QSAR Tyrosine kinase protein 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 non-conformational 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. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v2_n13_p3725_Duchowicz http://hdl.handle.net/20.500.12110/paper_23656549_v2_n13_p3725_Duchowicz
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Cancer
HER2
QSAR
Tyrosine kinase protein
spellingShingle Cancer
HER2
QSAR
Tyrosine kinase protein
Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
topic_facet 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 non-conformational 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. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v2_n13_p3725_Duchowicz
http://hdl.handle.net/20.500.12110/paper_23656549_v2_n13_p3725_Duchowicz
_version_ 1768543489683881984

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