Structure and properties of ellipticines

Quimica nova

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

[1] Universidade Federal de Juiz de Fora, Juiz de Fora

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 ellipticinesconstitute a broad class of molecules with antitumor activity. In the presentwork we analyzed the structure and properties of a series of ellipticine derivativesin the gas phase and in solution using quantum mechanical and Monte Carlo methods.The results showed a good correlation between the solvation energies in waterobtained with the continuum model and the Monte Carlo simulation. Moleculardescriptors were considered in the development of QSAR models using the DNAassociation constant (log Kapp) as biological data. The results showedthat the DNA binding is dominated by electronic parameters, with small contributionsfrom the molecular volume and area.

【 授权许可】

CC BY