Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line

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 stu...

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Autores principales:	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.
Formato:	JOUR
Materias:	Cucurbitacins Lung cancer OPS PLS PLS-DA QSAR Lung Cancer 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 Antineoplastic Agents Cell Line, Tumor Humans Inhibitory Concentration 50 Models, Chemical Multivariate Analysis Quantitative Structure-Activity Relationship
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10933263_v48_n_p70_Lang
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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spelling	todo:paper_10933263_v48_n_p70_Lang2023-10-03T16:05:00Z Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line 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. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10933263_v48_n_p70_Lang
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 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
topic_facet	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
description	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.
format	JOUR
author	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.
author_facet	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.
author_sort	Lang, K.L.
title	Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
title_short	Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
title_full	Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
title_fullStr	Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
title_full_unstemmed	Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
title_sort	multivariate sar and qsar of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
url	http://hdl.handle.net/20.500.12110/paper_10933263_v48_n_p70_Lang
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Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line

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