Neto Miguel Rascado F, DaCosta João Batista N, Sant'Anna Carlos Mauricio R, Carneiro José Walkimar M
Departamento de Química, Instituto de Ciências Exatas, Universidade Federal Rural do Rio de Janeiro, Seropédica, Brasil.
Arzneimittelforschung. 2005;55(5):282-8. doi: 10.1055/s-0031-1296858.
This work describes the results of an investigation on the structure-activity relationships of a series of acronine (CAS 7008-42-6) analogues which possess cytotoxic and antitumor activity. The results were obtained employing a commercially available software, which correlates structure and activity through calculations with different descriptors. The best results, obtained with electrostatic descriptors, led to propose new structures which present higher calculated activity than that of acronine.
这项工作描述了对一系列具有细胞毒性和抗肿瘤活性的阿克罗宁（CAS 7008-42-6）类似物的构效关系进行研究的结果。使用一种商业软件获得了这些结果，该软件通过使用不同描述符进行计算来关联结构和活性。使用静电描述符获得的最佳结果促使人们提出了一些新结构，这些新结构的计算活性高于阿克罗宁。
