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Computation of Structure Activity and Design of Chalcone Derivatives

机译：查耳酮衍生物的结构活性计算和设计

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Based on the antitumor activity of chalcone derivatives and their structure, the structure-activity relationship of chalcone derivatives was analyzed by CoMFA (comparative molecular field analysis) method and then the 3D-QSAR (the three dimensional quantitative structures activity relationship) model was established. The analytical results showed that the model had good stability and prediction ability with cross-validated Q~(2) and non-cross-validated R~(2) values of 0.527 and 0.995, respectively. The contour map of the model explained the relationship between the structure of chalcone derivatives and antitumor activity, and could be analyzed to design antitumor chalcone derivatives. We designed some structure of chalcone derivatives and calculated their antitumor activity. In this paper, 24 chalcone derivatives were studied by CoMFA, 3D-QSAR, molecular design, which provided theoretical for designing good activities chalcone derivatives.
机译：基于查尔酮衍生物的抗肿瘤活性及其结构，通过CoMFA（比较分子场分析）方法分析了查尔酮衍生物的构效关系，建立了3D-QSAR（三维定量结构活性关系）模型。分析结果表明，该模型具有良好的稳定性和预测能力，交叉验证的Q〜（2）和非交叉验证的R〜（2）值分别为0.527和0.995。该模型的轮廓图解释了查耳酮衍生物的结构与抗肿瘤活性之间的关系，可以进行分析以设计抗肿瘤查耳酮衍生物。我们设计了查尔酮衍生物的某些结构，并计算了其抗肿瘤活性。本文通过CoMFA，3D-QSAR，分子设计研究了24种查尔酮衍生物，为设计具有良好活性的查尔酮衍生物提供了理论依据。

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