Química Nova | |
Estrutura e propriedades de elipticinas | |
José J. V. Cirino2  Paulo Belletato2  Sócrates De O. Dantas2  Lucicleide Ribeiro1  Gilson R. Ferreira1  Hélio F. Dos Santos1  | |
[1] ,Universidade Federal de Juiz de Fora Instituto de Ciências Exatas Departamento de FísicaJuiz de Fora MG | |
关键词: ellipticine; ab initio calculation; QSAR; | |
DOI : 10.1590/S0100-40422005000100006 | |
来源: SciELO | |
【 摘 要 】
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.
【 授权许可】
CC BY-NC
All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License
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