关键词: 生物合理, 分子模型, 光合作用, 抑制剂, 酶抑制剂, 固相合成, 定量构效关系, 生物合成, 除草剂, 豌豆

The method of bio-rational design was applied for designing two novel herbicides, photosystem Ⅱ inhibitor and ALS inhibitor. Based on the photosystem reaction center's X-ray crystal structure of Rps. viridis, the 3D-structure of Pisum sativum 32 Kdal protein (D1) was constructed with homology modeling method. The 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 importnt 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 using Wang resin. For the AlS inhibitors, their 2D-QSAR, 3D-QSAR analysis, action model and molecular design of nlovel inhibitors were discussed.

Key words: MOLECULAR MODEL, PHOTOSYNTHESIS, INHIBITOR, ENZYME INHIBITOR, SOLIDPHASE SYNTHESIS, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, BIOSYNTHESIS, HERBICIDES, PEA