Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 27, Issue 2, Pages 195-207Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2009.10507309
Keywords
EPSP synthase; Glyphosate; Molecular dynamics; Molecular docking
Categories
Funding
- FAPEMIG
- CAPES
- CNPq
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The high frequency of contamination by herbicides suggests the need for more active and selective herbicides. Glyphosate is the active component of one of the top-selling herbicides, which is also a potent EPSP synthase inhibitor. That is a key enzyme in the shikimic acid pathway, which is found only in plants and some microorganisms. Thus, EPSP synthase is regarded as a prime target for herbicides. In this line, molecular modeling studies using molecular dynamics simulations and DFT techniques were performed to understand the interaction of glyphosate and its analogs with the wild type enzyme and Gly96Ala mutant EPSP synthase. In addition, we investigated the reaction mechanism of the natural substrate. Our findings indicate some key points to the design of new selective glyphosate derivates.
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