Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/57210
Type: Artigo de periódico
Title: Core electron binding energy (CEBE) as descriptors in quantitative structure-activity relationship (QSAR) analysis of cytotoxicities of a series of simple phenols
Author: Takahata, Y
Arakawa, M
Funatsu, K
Costa, MCA
Segala, M
Abstract: Core Electron Binding Energies (CEBEs) of ring carbon atoms in 4-X-phenols were calculated using density-functional theory with the scheme Delta E-KS (PW86-PW91)/TZP//HF/ 6-31G*. The phenols show toxicity to fast growing cells. Using CEBEs of four distinguished carbon atoms in the phenyl ring and oxygen atom in -OH of the phenols, the compounds were well separated and grouped by Principal Component Analysis (PCA). Using three out of the five CEBEs, together with sigma(+) and log P of the phenols as descriptor, we established a QSAR model with Partial Least Squares (PLS) regression which resulted in Q(2)=0.914. CEBE values when used together with traditionally used descriptors such as log P and sigma(+) turned out to be useful descriptors in modeling the activity (QSAR) of the compounds with PLS.
Subject: CEBE
cytotoxicity
DFT
PCA
phenols
PLS
QSAR
Country: Alemanha
Editor: Wiley-v C H Verlag Gmbh
Rights: fechado
Identifier DOI: 10.1002/qsar.200630007
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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