非甾体类孕酮受体激动剂5-亚苄基-1,2-二氢-5H-苯并吡喃并[3,4-f]喹啉衍生物三维定量构效关系  

Studies on Three-Dimensional Quantitative Structure-Activity Relationships of Nonsteroidal Progesterone Receptor Agonists 5-Benzylidene-1,2- dihydro-5H -chromeno[3,4-f]quinolines

作　　者：江相清[1] 祝丽萍[1] 叶德泳[1] 

机构地区：[1]复旦大学药学院药物化学教研室,上海200032

出　　处：《复旦学报（医学版）》2005年第1期5-8,F002,共5页Fudan University Journal of Medical Sciences

摘　　要：目的 建立非甾体类孕酮受体激动剂5-亚苄基-1,2-二氢-5H-苯并吡喃并[3,4-f]喹啉衍生物的三维 定量构效模型,为设计高效的非甾体类孕酮受体激动剂提供理论依据。方法 利用比较分子力场分析方法,建 立31个非甾体类5-亚苄基类取代-1,2-二氢-5H-苯并吡喃并[3,4-f]喹啉人体内孕酮受体激动剂三维定量构效 模型。结果 该模型的交叉验证相关系数q2=0.780,非交叉验证相关系数R2=0.983,标准误SE=0.092,F =157.531。用此模型预测了3个非甾体类孕酮受体激动剂的活性,结果与实验值相符。结论 该模型具有较 好的预测能力,可为非甾体类孕酮受体激动剂的结构优化提供理论指导。Purpose To build a three dimensional structure activity relationship model of the title compounds and gain further insights into requirements for potential nonsteroidal progesterone receptor agonists. Methods A 3D-QSAR model of thirty-one nonsteroidal progesterone receptor agonists 5-benzylidene-l, 2-dihydro-5H-chromeno[3,4-f] quinolines was established by comparative molecular field analysis (CoMFA) method. Results The result of cross-validated q2= 0. 780,non-cross-validated R2 =0.983,SE (standard error)=0.092, and F=157.531. The activities of the three progesterone receptor agonists were predicted by this model and the results were compatible to actual values. Conclusions The model possesses a high predictability and offers an approach to design the new progesterone receptor agonists.

关 键 词：药物化学 孕酮 受体激动剂 非甾体类 5-亚苄基-1 三维定量 

分 类 号：R977.1[医药卫生—药品] R914[医药卫生—药学]