Bio-rational design synthesis of novel herbicides

Hua Zheng Yang, Yin Lin Sha, Guang Fu Yang, Hua Yin Liu, Aiming Yu, Guo Feng Zhao, Xiao Mao Zou, Fang Zhong Hu, Hui Fen Tan, Yong Hong Li

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


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 II-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 using Wang resin. For the AIS inhibitors, their 2D-QSAR, 3D-QSAR analysis, action model and molecular design of nlovel inhibitors were discussed.

Original languageEnglish (US)
Pages (from-to)923-932
Number of pages10
JournalChinese Journal of Organic Chemistry
Issue number11
StatePublished - 2001
Externally publishedYes


  • ALS inhibitors
  • Bio-rational design
  • Molecular modeling
  • Photosystem II inhibitors
  • Solid-phase combinatorial synthesis

ASJC Scopus subject areas

  • Organic Chemistry


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