Structure and properties of ellipticines.

被引：4

作者：

Cirino, JJV ^{[1
]}

Belletato, P

Dantas, SD

Ribeiro, L

Ferreira, GR

dos Santos, HF

机构：

[1] Univ Fed Juiz Fora, Inst Ciencias Exatas, Dept Fis, BR-36036330 Juiz De Fora, MG, Brazil

[2] Univ Fed Juiz Fora, Inst Ciencias Exatas, Dept Quim, BR-36036330 Juiz De Fora, MG, Brazil

来源：

QUIMICA NOVA | 2005年 / 28卷 / 01期

关键词：

ellipticine; ab initio calculation; QSAR;

D O I：

10.1590/S0100-40422005000100006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

STRUCTURE AND PROPERTIES OF ELLIPTICINES. 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 K-app) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.

引用

页码：30 / 36

页数：7

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