Artículo

Lang, K.L.; Silva, I.T.; Machado, V.R.; Zimmermann, L.A.; Caro, M.S.B.; Simões, C.M.O.; Schenkel, E.P.; Durán, F.J.; Bernardes, L.S.C.; De Melo, E.B. "Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line" (2014) Journal of Molecular Graphics and Modelling. 48:70-79
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Abstract:

This article describes structure-activity relationship (SAR/QSAR) studies on the cytotoxic activity in a human lung adenocarcinoma cell line (A549) of 43 cucurbitacin derivatives. Modeling was performed using the methods partial least squares with discriminant analysis (PLS-DA) and PLS. For both studies, the variables were selected using the ordered predictor selection (OPS) algorithm. The SAR study demonstrated that the presence or absence of cytotoxic activity of the cucurbitacins could be described using information derived from their chemical structures. The QSAR study displayed suitable internal and external predictivity, and the selected descriptors indicated that the observed activity might be related to electrophilic attack on cellular structures or genetic material. This study provides improves the understanding of the cytotoxic activity of cucurbitacins and could be used to propose new cytotoxic agents. © 2013 Elsevier Inc.

Registro:

Documento: Artículo
Título:Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
Autor:Lang, K.L.; Silva, I.T.; Machado, V.R.; Zimmermann, L.A.; Caro, M.S.B.; Simões, C.M.O.; Schenkel, E.P.; Durán, F.J.; Bernardes, L.S.C.; De Melo, E.B.
Filiación:Department of Pharmacy, Federal University of Juiz de Fora (UFJF), Campus Governador Valadares, MG, Brazil
Department of Pharmaceutical Sciences, Federal University of Santa Catarina (UFSC), Florianópolis, SC, Brazil
Department of Chemistry, Federal University of Santa Catarina (UFSC), Florianópolis, SC, Brazil
UMYMFOR-CONICET, Department of Organic Chemistry, University of Buenos Aires, Buenos Aires, Argentina
Theoretical Medicinal and Environmental Chemistry Laboratory (LQMAT), Department of Pharmacy, Western Paraná State University (Unioeste), Cascavel, PR, Brazil
Palabras clave:Cucurbitacins; Lung cancer; OPS; PLS; PLS-DA; QSAR; Cucurbitacins; Lung Cancer; OPS; PLS; PLS-DA; QSAR; Cell culture; Discriminant analysis; Least squares approximations; Respiratory system; Cytotoxicity; cucurbitacin derivative; cytotoxic agent; unclassified drug; antineoplastic activity; antiproliferative activity; article; carcinoma cell; controlled study; discriminant analysis; human; human cell; IC 50; in vitro study; lung adenocarcinoma; partial least squares regression; priority journal; quantitative structure activity relation; structure activity relation; Cucurbitacins; Lung cancer; OPS; PLS; PLS-DA; QSAR; Antineoplastic Agents; Cell Line, Tumor; Cucurbitacins; Humans; Inhibitory Concentration 50; Models, Chemical; Multivariate Analysis; Quantitative Structure-Activity Relationship
Año:2014
Volumen:48
Página de inicio:70
Página de fin:79
DOI: http://dx.doi.org/10.1016/j.jmgm.2013.12.004
Título revista:Journal of Molecular Graphics and Modelling
Título revista abreviado:J. Mol. Graph. Model.
ISSN:10933263
CODEN:JMGMF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10933263_v48_n_p70_Lang

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Citas:

---------- APA ----------
Lang, K.L., Silva, I.T., Machado, V.R., Zimmermann, L.A., Caro, M.S.B., Simões, C.M.O., Schenkel, E.P.,..., De Melo, E.B. (2014) . Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line. Journal of Molecular Graphics and Modelling, 48, 70-79.
http://dx.doi.org/10.1016/j.jmgm.2013.12.004
---------- CHICAGO ----------
Lang, K.L., Silva, I.T., Machado, V.R., Zimmermann, L.A., Caro, M.S.B., Simões, C.M.O., et al. "Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line" . Journal of Molecular Graphics and Modelling 48 (2014) : 70-79.
http://dx.doi.org/10.1016/j.jmgm.2013.12.004
---------- MLA ----------
Lang, K.L., Silva, I.T., Machado, V.R., Zimmermann, L.A., Caro, M.S.B., Simões, C.M.O., et al. "Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line" . Journal of Molecular Graphics and Modelling, vol. 48, 2014, pp. 70-79.
http://dx.doi.org/10.1016/j.jmgm.2013.12.004
---------- VANCOUVER ----------
Lang, K.L., Silva, I.T., Machado, V.R., Zimmermann, L.A., Caro, M.S.B., Simões, C.M.O., et al. Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line. J. Mol. Graph. Model. 2014;48:70-79.
http://dx.doi.org/10.1016/j.jmgm.2013.12.004