de Melo Louraine C, Braga Scheila F, Barone P M V B
Centro Brasileiro de Pesquisas Físicas, Rua Dr. Xavier Sigaud, 150, 22290-180 Rio de Janeiro, RJ, Brazil.
J Mol Graph Model. 2007 Mar;25(6):912-20. doi: 10.1016/j.jmgm.2006.09.002. Epub 2006 Sep 14.
Ellipticine is a molecule derived from the natural extract Ochrosia elliptica. This molecule and its derivatives are highly cytotoxic to malignant cultured cells. The relatively simple structure of ellipticine has prompted chemists to design various structural modifications in order to obtain either more active derivatives or information on the structural moieties required for pharmacological activities. In the present work we report theoretical structure-activity relationship studies for 40 ellipticine derivatives using pattern-recognition methods such as electronics indices methodology (EIM), principal component analysis (PCA) and hierarchical clustering analysis (HCA) with molecular descriptors obtained from semiempirical parametric method 3 (PM3) calculations. By applying selected molecular descriptors it was possible to classify active and inactive compounds with accuracy up to 92% and also to suggest the activity of new untested molecules. These descriptors have been only recently discussed in the literature as new possible universal parameters for defining the biological activity of several classes of compounds.
椭圆玫瑰树碱是一种从天然提取物椭圆玫瑰树中衍生出来的分子。该分子及其衍生物对恶性培养细胞具有高度细胞毒性。椭圆玫瑰树碱相对简单的结构促使化学家设计各种结构修饰，以获得更具活性的衍生物或有关药理活性所需结构部分的信息。在本工作中，我们报告了使用模式识别方法（如电子指数方法（EIM）、主成分分析（PCA）和层次聚类分析（HCA））对40种椭圆玫瑰树碱衍生物进行的理论构效关系研究，分子描述符来自半经验参数方法3（PM3）计算。通过应用选定的分子描述符，可以将活性和非活性化合物准确分类，准确率高达92%，还可以预测新的未测试分子的活性。这些描述符最近才在文献中被讨论为定义几类化合物生物活性的新的可能通用参数。
