Literature DB >> 17049866

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

Jian-Guo Wang1, Yong-Jun Xiao, Yong-Hong Li, Yi Ma, Zheng-Ming Li.   

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.

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Year:  2006        PMID: 17049866     DOI: 10.1016/j.bmc.2006.09.050

Source DB:  PubMed          Journal:  Bioorg Med Chem        ISSN: 0968-0896            Impact factor:   3.641


  7 in total

Review 1.  Docking Screens for Novel Ligands Conferring New Biology.

Authors:  John J Irwin; Brian K Shoichet
Journal:  J Med Chem       Date:  2016-03-15       Impact factor: 7.446

Review 2.  Docking screens: right for the right reasons?

Authors:  Peter Kolb; John J Irwin
Journal:  Curr Top Med Chem       Date:  2009       Impact factor: 3.295

3.  (2S)-3-(1H-Indol-3-yl)-2-(4-methyl-benzene-sulfonamido)-propionic acid monohydrate.

Authors:  Islam Ullah Khan; Muhammad Nadeem Arshad; Hafiz Mubashar-Ur-Rehman; William T A Harrison; Muhammad Baqir Ali
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-08-11

4.  Novel virtual screening approach for the discovery of human tyrosinase inhibitors.

Authors:  Ni Ai; William J Welsh; Uma Santhanam; Hong Hu; John Lyga
Journal:  PLoS One       Date:  2014-11-26       Impact factor: 3.240

5.  Receptor Activity-modifying Proteins 2 and 3 Generate Adrenomedullin Receptor Subtypes with Distinct Molecular Properties.

Authors:  Harriet A Watkins; Madhuri Chakravarthy; Rekhati S Abhayawardana; Joseph J Gingell; Michael Garelja; Meenakshi Pardamwar; James M W R McElhinney; Alex Lathbridge; Arran Constantine; Paul W R Harris; Tsz-Ying Yuen; Margaret A Brimble; James Barwell; David R Poyner; Michael J Woolley; Alex C Conner; Augen A Pioszak; Christopher A Reynolds; Debbie L Hay
Journal:  J Biol Chem       Date:  2016-03-24       Impact factor: 5.157

6.  Experiment stands corrected: accurate prediction of the aqueous pK a values of sulfonamide drugs using equilibrium bond lengths.

Authors:  Beth A Caine; Maddalena Bronzato; Paul L A Popelier
Journal:  Chem Sci       Date:  2019-05-29       Impact factor: 9.825

Review 7.  Docking and chemoinformatic screens for new ligands and targets.

Authors:  Peter Kolb; Rafaela S Ferreira; John J Irwin; Brian K Shoichet
Journal:  Curr Opin Biotechnol       Date:  2009-09-03       Impact factor: 9.740

  7 in total

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