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

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q^2=0．780，非交叉验证相关系数R^2=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。

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

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-chromeno3,4-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.