In this paper, 3D-QSAR models were constructed to conduct a preliminary study on the structure-activity relationship of chrysin. The three-dimensional structures of the selected 54 chrysin derivatives were constructed by SYBYL-X 2.0 software, molecular mechanics procedures for conformational optimization, and molecular alignment. The 3D-QSAR model of these compounds was constructed by comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA), and the structure-activity relationships of chrysin compounds was preliminarily discussed. CoMFA an...
