3D-QSAR analysis on benzazole derivatives as eukaryotic topoisomerase II inhibitors by using comparative molecular field analysis method

3D-QSAR analysis has been performed on a series of previously synthesized benzoxazole, benzimidazole, and oxazolo(4,5-b)pyridine derivatives, which are screened as eukaryotic topoisomerase II inhibitors, using CoMFA approaches. The contour plots provide many useful insights into relationships between structural features and inhibitory activity and also give a picture of the main chemical features responsible for the significant topoisomerase II inhibitory activity. These features could be used to design new lead compounds showing higher inhibitory activities.