Study On Relationships Between The Structure And Biological Activity Of Steroids And Concerned Compounds

Two parts are included in this thesis.In the first part, the quantitative structure-activity/quality relationship(QSAR/QSPR) was reviewed in general, and its research principle, function together with its developing process were described briefly. The major research methods for QSAR, such as molecular connectivity indices method, quantum chemical method, multi-parameters stepwise regression method and artificial neural network were introduced in detail.In the second part, MM+ and AM1 were used to optimize the geometric configurations of steroids and concerned compounds. Consequently, the structural parameters of steroids and concerned compounds were obtained by using quantum chemical method, molecular connectivity indices method and molecular graphics. Aided with multi-parameters stepwise regression method and artificial neural network, the major structural parameters of steroids and concerned compounds that have great influence on their activity have been revealed. Furthermore, all methods mentioned above were performed to probe activity-influenced mechanism of the steroids and concerned compounds, which provided a primary theory for the synthesis of this kind of medicine. In the end, the forward orbits of some compounds were analyzed to determine the main composition of the orbits.