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Type: Artigo de Periódico
Title: Estrutura e propriedades de elipticinas
Other Titles: Structure and properties of ellipticines
Author: Cirino, José J. V.
Belletato, Paulo
Dantas, Sócrates de Oliveira
Ribeiro, Lucicleide
Ferreira, Gilson Rodrigues
Santos, Hélio Ferreira dos
Resumo: -
Abstract: The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.
Keywords: Ellipticine
Ab initio calculation
CNPq: -
Language: por
Country: Brasil
Publisher: -
Institution Initials: -
Access Type: Acesso Aberto
Issue Date: Feb-2005
Appears in Collections:Artigos de Periódicos

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