芳构酶抑制剂7α-取代雄甾二酮三维定量构效关系的研究

目的 建立7α-取代雄甾二酮芳构酶抑制剂的三维定量构效模型，为设计高效芳构酶抑制提供理论依据。方法 利用比较分子力场分析方法，建立了30个7α-取代雄甾二酮芳构酶抑制剂的三维定量构效模型。结果 该模型的交叉验证相关系数Rcv^2＝0．721，非交叉验证相关系数只R^2＝0．994，标准偏差SE＝0．062，F＝170．787。用此模型预测了4个芳构酶抑制剂的活性，结果与实验值相符。结论 该模型有较高的预测能力，可为甾体芳构酶抑制剂的结构优化提供理论指导。

Three demensional quantitative structure-activity relationships of 7α-substituted androstenedione as aromatase inhibitors

Aim To build a three dimensional structure activity relationship model and gain further insights into the requirements for potential steroid aromatase inhibitors.Method A 3D QSAR model of thirty aromatase inhibitors was established by the comparative molecular field analysis (CoMFA) method.The result of cross validated R 2 cv =0 721,non cross validated R 2=0 994, SE (standard error)=0 062,and F =170 787.The activities of the four aromatase inhibitors were predicted by this mode and the results were compatible to actual values.Result and Conclusion The model possesses a high predictability and offers an approach to design the new aromatase inhibitors.