Bioorganic & Medicinal Chemistry 2007-01-01

Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach.

Jian-Guo Wang, Yong-Jun Xiao, Yong-Hong Li, Yi Ma, Zheng-Ming Li

Index: Bioorg. Med. Chem. 15 , 374-80, (2007)

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Abstract

Acetohydroxyacid synthase (AHAS; EC 2.2.1.6) catalyzes the first common step in branched-chain amino acid biosynthesis. This enzyme is an important target for the design of environmental-benign herbicides. Based on the crystal structure of AHAS/sulfonylurea complex, we have carried out computational screening of the ACD-3D database in order to look for novel non-sulfonylurea inhibitors of AHAS for the first time. Three novel compounds were found to inhibit plant AHAS in vitro among 14 procured compounds. One compound showed promising activity in vivo for rape root growth inhibition bioassay. This research provided useful clues for further design and discovery of AHAS inhibitors.