Design of Inhibitors of Photosystem II using a Model of the D1 Protein

摘要: Several inhibitors belonging to structurally different chemical classes were used analyze the predictive power of an initial model herbicide binding niche Dl protein photosystem II (PS II) from plants. In case small PS inhibitors, estimation relative activities was hampered by uncertainty about modes. To overcome this problem, a bulky substituent introduced into act as hook, resulting in unambiguous orientation model. The comparison modelling results and experimentally determined IC 50 values triazines suggested that previously assumed volume had be reduced 20%. After refinement model, it possible estimate qualitatively, in-vitro activity for families, long mode could deduced either steric demands or mutant proteins. usefulness refined is demonstrated successful de-novo design potent class herbicides, triazolopyrimidines.