Abstract:

The MNDO calculation was undertaken for CTX and its analogs and the information of their electronic structures was obtained. Conformation analysis was carried out to study their structures. Their active sites and the way of action were determined, their structure-activity relationship and the interaction with receptors were discussed and the reason related to the difference of activity between analogs was explained. It was found that the unsaturated bond which located at ring D, ring E, ring F and ring A and the side chain are important to the activity which gives clues for further molecular design.

Key words: CTX, Electronic structure, Conformation, Structure-activity relationship