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Abstract:

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

Registro:

Documento: Artículo
Título:Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
Autor:Duchowicz, P.R.; Fioressi, S.E.; Castro, E.; Wróbel, K.; Ibezim, N.E.; Bacelo, D.E.
Filiación:Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (CCT La Plata-CONICET, UNLP), Diag. 113 y 64, Sucursal 4, C.C. 16, La Plata, 1900, Argentina
Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, CP 1426, Argentina
Medical University of Lodz, Kosciuszki 4, Lodz, 90-419, Poland
Department of Computer Education, University of Nigeria, Nsukka, Nigeria
Palabras clave:Cancer; HER2; QSAR; Tyrosine kinase protein
Año:2017
Volumen:2
Número:13
Página de inicio:3725
Página de fin:3731
DOI: http://dx.doi.org/10.1002/slct.201700436
Título revista:ChemistrySelect
Título revista abreviado:ChemistrySelect
ISSN:23656549
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v2_n13_p3725_Duchowicz

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Citas:

---------- APA ----------
Duchowicz, P.R., Fioressi, S.E., Castro, E., Wróbel, K., Ibezim, N.E. & Bacelo, D.E. (2017) . Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors. ChemistrySelect, 2(13), 3725-3731.
http://dx.doi.org/10.1002/slct.201700436
---------- CHICAGO ----------
Duchowicz, P.R., Fioressi, S.E., Castro, E., Wróbel, K., Ibezim, N.E., Bacelo, D.E. "Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors" . ChemistrySelect 2, no. 13 (2017) : 3725-3731.
http://dx.doi.org/10.1002/slct.201700436
---------- MLA ----------
Duchowicz, P.R., Fioressi, S.E., Castro, E., Wróbel, K., Ibezim, N.E., Bacelo, D.E. "Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors" . ChemistrySelect, vol. 2, no. 13, 2017, pp. 3725-3731.
http://dx.doi.org/10.1002/slct.201700436
---------- VANCOUVER ----------
Duchowicz, P.R., Fioressi, S.E., Castro, E., Wróbel, K., Ibezim, N.E., Bacelo, D.E. Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors. ChemistrySelect. 2017;2(13):3725-3731.
http://dx.doi.org/10.1002/slct.201700436