聚醚类海生毒素的构效关系与分子设计研究  

Studies on Structure-Activity Relationship and Molecular Design of Polyether Marine Toxins

作　　者：陈常英[1] 冯珊[1] 胡亚兰[1] 杨巨辉[1] 蒋辉[1] 陈冀胜[1] 

机构地区：[1]北京药物化学研究所,北京102205

出　　处：《计算机与应用化学》2002年第3期349-354,共6页Computers and Applied Chemistry

摘　　要：在对聚醚类海生毒素构效关系研究的基础上,设计了5个结构简化的高活性化合物。对它们的电子结构和空间结构进行了计算和研究,并同CTX、BTX类化合物进行了比较,讨论了新化合物和已知化合物在电子结构与空间结构上的一致性。依据相关关系对新化合物进行了活性预测。The molecular design on five compounds with simplification structure and high activity were carried out on the basis of the study of structure-activity relationship for polyether marine toxins. The calculation and research on electronic structure and space structure of new compounds have been undertaken. Study of the results showed that are in accord with the known CTX and BTX on electronic structure and space structure by comparison. The activity forecast has been undertaken for new compounds by correlation.

关 键 词：聚醚类海生毒素 构效关系 分子设计 活性预测 药物设计 电子结构 空间结构 钠离子通道受体 

分 类 号：R914.2[医药卫生—药物化学]