Author(s)

Yan Jiang, Qi Yang, Shuping Zhang^*

College of Science, University of Shanghai for Science and Technology, Shanghai, China.

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 Q² and non-cross-validated R² 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.

Three Dimensional-Quantitative Structures Activity Relationship, Chalcone Derivatives, Comparative Molecular Field Analysis, Antitumor Activity

Jiang, Y. , Yang, Q. and Zhang, S. (2019) Computation of Structure Activity and Design of Chalcone Derivatives. Computational Chemistry, 7, 51-58. doi: 10.4236/cc.2019.72004.