Construction and Assessment of Reaction Models of Class I EPSP Synthase: Molecular Docking and Density Functional Theoretical Calculations
| Autor: | Elaine F. F. da Cunha, Melissa S. Caetano, Marcus V. J. Rocha, Thais C.S. Souza, Teodorico C. Ramalho |
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| Rok vydání: | 2009 |
| Předmět: |
Models
Molecular Molecular model Protein Conformation Stereochemistry Mutant Glycine chemistry.chemical_compound Protein structure Structural Biology Catalytic Domain Computer Simulation Molecular Biology Plant Proteins chemistry.chemical_classification Molecular Structure Herbicides Substrate (chemistry) EPSP synthase General Medicine Shikimic acid Enzyme chemistry Biochemistry Glyphosate Mutation 3-Phosphoshikimate 1-Carboxyvinyltransferase |
| Zdroj: | Journal of Biomolecular Structure and Dynamics. 27:195-207 |
| ISSN: | 1538-0254 0739-1102 |
| DOI: | 10.1080/07391102.2009.10507309 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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