Biorational design, synthesis, and inhibition of photosystem II inhibitors

Molecular modeling of cyanoacrylates(cyanoacrylamides) with D1 protein of Pisum sativum have been presented. Studies show that the binding force includes mainly: H-bond interaction, Van der Waals and π-ring stacking interaction. It was found that SER 268 in D1 protein might be an important binding site. Thus some new cyanoacrylates (cyanoacrylamides) were designed and synthesized. For rapid optimization, combinatorial methods were introduced to synthesize 3-N-substituted (2-thio)hydrouracils library by the acidic cyclization-cleavage of ureas and thioureas from Wang resin. Their Hill inhibition is discussed.