Structure and properties of ellipticines

Química Nova

Ferreira, Gilson R.¹  Universidade Federal de Juiz de Fora, Juiz de Fora¹  Dantas, Sócrates de O.¹  Santos, Hélio F. dos¹  Cirino, José J. V.¹  Ribeiro, Lucicleide¹  Belletato, Paulo¹ 

关键词: ellipticine;    ab initio calculation;    QSAR.;   

DOI  :  10.1590/S0100-40422005000100006

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown