The study of comparative molecular field analysis and electronic structureon photosystem II inhibitors - Trans-cyanoacrylates

The pharmacophore model of the title compounds was built by constrained sys tematic search program. It is very similar to the model determined through the template (M-22) obtained from DISCO model involving 9 different skeleto n PSII inhibitors. The CoMFA calculations to the active conformation molecu le from two methods were proceeded respectively. PM3 quantum chemistry calc ulation was taken, the result shows that the electronic structures of two c onformers obtained from different methods are almost identical. The structu re-activity relationship was studied on electrostatic, steric field and ele ctronic structure. The research result provides the important information f or molecular design.