Abstract
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.
Highlights
A series of chalcone derivatives were synthesized according to their physiological activities, such as anti-inflammatory [1], antiviral [2], antitumor [3], anticancer [4] and so on
We divided the data of 24 chalcone derivatives into training set and test set, and used the training set to establish the Comparative Molecular Field Analysis (CoMFA) model, used the test set to predict the antitumor activity
The result shows that the model had a good Q2 and R2 values of 0.6 and 0.997 respectively, which indicated that the model had higher predictive ability and stability
Summary
A series of chalcone derivatives were synthesized according to their physiological activities, such as anti-inflammatory [1], antiviral [2], antitumor [3], anticancer [4] and so on. The chalcone derivatives have different molecular structure and function and combine with different receptors. Sapavat Madhavi [8] synthesized a kind of anticancer drug which was based on the structure of chalcone. Bruna Lannuce Silva Cabral [9] and others have synthesized a new chalcone derivative LQFM064, which could induce the death of breast cancer cells
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