3D-QSAR studies of thiosemicarbazone and thiocarbamoylpyrazoline antiamebics

Amebiasis is a major threat to the public health that causes tens of thousands of deaths per year. In order to better rationalize the discovery of more potent anti-amebic agents, three-dimensional quantitative structure-activity relationship studies were conducted on a large number (six sets) of anti-amebic thiosemicarbazones and thiocarbamoylpyrazolines using comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis and the topomer CoMFA methods, in addition to the 3D-dependent Eigen value analysis method. The generated models were subject to internal, external, and cross validation statistical tests to judge their respective qualities. Herein, the best alignment approach was described and the models' profiles were analyzed to give a structural insight of more potent antiamebics.