Research on antitumor activity of chalcone derivatives and design of molecular structure
Conference: BIBE 2018 - International Conference on Biological Information and Biomedical Engineering
06/06/2018 - 06/08/2018 at Shanghai, China
Proceedings: BIBE 2018
Pages: 4Language: englishTyp: PDF
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Authors:
Jiang, Yan; Zhang, Shuping; Yang, Qi (College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China)
Danibai, Selek (The product quality testing institute of Yili kazakh autonomous prefecture, Xinjiang 835000, China)
Abstract:
CoMFA (comparative molecular field analysis) method was used to analyze the structure-activity relationship of chalcone and established the 3D-QSAR (the three dimensional quantitative stuctures activity relationship) model. The results showed that the model had good stability and prediction ability for chalcone (0.527 for the cross-validation coefficient Q2 and 0.995 for the non-cross-verification coefficient R2). The countour map explained the relationship between the structure of chalcone derivatives and antitumor activity, and also provided a basis for the design of new chalcone with better activity. The antitumor activity of designed new chalcone were 0.467 and 0.449 respectively, were better than other chalcones.