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建立合理的三维定量构效关系模型,指导查尔酮的结构修饰。基于Topomer CoMFA方法对查尔酮类化合物进行了分析,首先在两个苯环之间做合理切割,生成含有公共骨架的Ar~1和Ar~2基团;再利用计算机分别对它们进行自动叠合,并计算立体场和静电场大小。所得模型的3DQSAR模型q~2为0.610,r~2为0.962,实测值和预测值的差值在0.00~0.25之间,呈线性关系。所建模型可靠,并且体现出较好的预测能力。
Establish a reasonable three-dimensional quantitative structure-activity relationship model to guide chalcone structural modification. Based on the Topomer CoMFA method, the chalcone compounds were first analyzed by first cutting the two benzene rings into Ar ~ 1 and Ar ~ 2 groups containing the common skeletons, and then using the computer to automatically stack them Together, and calculate the three-dimensional field and electrostatic field size. The obtained 3DQSAR model q ~ 2 is 0.610, r ~ 2 is 0.962, the difference between the measured and predicted values is between 0.00 and 0.25, showing a linear relationship. The model is reliable and shows good predictive ability.