Molecular Design, Synthesis and Biological Activity Evaluation of Novel AHAS Inhibitors Basedon Receptor Structure

Chem. J. Chinese Universities

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Molecular Design, Synthesis and Biological Activity Evaluation of Novel AHAS Inhibitors Basedon Receptor Structure

XIAO Yong-Jun, WANG Jian-Guo, LIU Xing-Hai, LI Yong-Hong, LI Zheng-Ming*

Elemento-Organic Chemistry Institute, State-Key Laboratory of Elemento-Organic Chemistry,Nankai University, Tianjin 300071, China

Received:2006-08-03 Revised:1900-01-01 Online:2007-07-10 Published:2007-07-10
Contact: LI Zheng-Ming

Abstract

Abstract:

Based on the crystal structure of AHAS/sulfonylurea complex, 296 molecules were obtained with low binding energy towards AHAS from MDL/ACD 3D database via virtual screening with program Dock 4.0, from which some compounds were synthesized. The biological activities of the synthesized compounds were measured in vitro and in vivo. The preliminary bioassay indicates some compounds displayed a good herbicidal activity on rape and barnygrass and had AHAS inhibition to some extent. These studies indicate the rationality of molecular design based on the crystal structure of AHAS complex.

Key words: Acetohydroxyacid synthase(AHAS), Molecular docking, Organic synthesis, Biological activity

CLC Number:

O626

TrendMD:

XIAO Yong-Jun, WANG Jian-Guo, LIU Xing-Hai, LI Yong-Hong, LI Zheng-Ming*. Molecular Design, Synthesis and Biological Activity Evaluation of Novel AHAS Inhibitors Basedon Receptor Structure[J]. Chem. J. Chinese Universities, doi: .

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Molecular Design, Synthesis and Biological Activity Evaluation of Novel AHAS Inhibitors Basedon Receptor Structure

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