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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Detalles Bibliográficos
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
Descripción
Sumario: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.

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