Abstract
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 language | English (US) |
|---|---|
| Pages (from-to) | 923-932 |
| Number of pages | 10 |
| Journal | Chinese Journal of Organic Chemistry |
| Volume | 21 |
| Issue number | 11 |
| State | Published - 2001 |
| Externally published | Yes |
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Keywords
- ALS inhibitors
- Bio-rational design
- Molecular modeling
- Photosystem II inhibitors
- Solid-phase combinatorial synthesis
ASJC Scopus subject areas
- Organic Chemistry
Cite this
Bio-rational design synthesis of novel herbicides. / Yang, Hua Zheng; Sha, Yin Lin; Yang, Guang Fu; Liu, Hua Yin; Yu, Aiming; Zhao, Guo Feng; Zou, Xiao Mao; Hu, Fang Zhong; Tan, Hui Fen; Li, Yong Hong.
In: Chinese Journal of Organic Chemistry, Vol. 21, No. 11, 2001, p. 923-932.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Bio-rational design synthesis of novel herbicides
AU - Yang, Hua Zheng
AU - Sha, Yin Lin
AU - Yang, Guang Fu
AU - Liu, Hua Yin
AU - Yu, Aiming
AU - Zhao, Guo Feng
AU - Zou, Xiao Mao
AU - Hu, Fang Zhong
AU - Tan, Hui Fen
AU - Li, Yong Hong
PY - 2001
Y1 - 2001
N2 - 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.
AB - 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.
KW - ALS inhibitors
KW - Bio-rational design
KW - Molecular modeling
KW - Photosystem II inhibitors
KW - Solid-phase combinatorial synthesis
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UR - http://www.scopus.com/inward/citedby.url?scp=0035733369&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0035733369
VL - 21
SP - 923
EP - 932
JO - Chinese Journal of Organic Chemistry
JF - Chinese Journal of Organic Chemistry
SN - 0253-2786
IS - 11
ER -