磺酰胺嘧啶类化合物的定量构效关系研究

目的研究磺酰胺嘧啶类化合物的定量构效关系(QSAR)。方法应用量子化学方法计算了48个磺酰胺嘧啶类化合物的结构参数,并用神经网络方法讨论了此类化合物分子结构与内皮素(ETs)受体拮抗活性之间的QSAR。结果获得了一个预测能力较好的QSAR神经网络模型。结论磺酰胺嘧啶类化合物与ETs受体之间存在直接的电荷迁移作用,前线轨道能、电子结构、空间因素是影响此类化合物对ETs活性的主要因素。将量子化学和神经网络相结合的方法可以成为QSAR研究的有效工具。

Study on the quantitative structure-activity relationship of sulfonylamido pyrimidines

OBJECTIVE To study the quantitative structure-activity relationship(QSAR) model between the structure of sulfonylamido pyrimidines and their activity,and to provide reference for synthesize new endothelin receptor antagonist. METHODS The quantum chemistry parameters of 48 sulfonylamido pyrimidines had been computed to analyze the QSAR model between the structure of sulfonylamido pyrimidines and their activity. RESULTS A BP neural network was obtained with splendid predict capability of QSAR model. CONCLUSION There are direct charge migration action between sulfonylamido pyrimidines and ETs receptor, HOMO and LUMO energies,the eleitronic structrue and interspace mainly offect the activity of sulfonylamido pyrimidines,combinoding with quantum chemistry and neural network may be avalid to investigate QSAR.