title: Construction and assessment of reaction models of class I EPSP synthase: molecular docking and density functional theoretical calculations.
abstract: 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.
authors: Departamento de Química, Universidade Federal de Lavras, 37200-000 Lavras-MG, Brazil. teo@ufla.br
authors: Teodorico C
authors: TC
authors: Ramalho
authors: Melissa S
authors: MS
authors: Caetano
authors: Elaine F F
authors: EF
authors: da Cunha
authors: Thais C S
authors: TC
authors: Souza
authors: Marcus V J
authors: MV
authors: Rocha
mesh_terms: D051229:3-Phosphoshikimate 1-Carboxyvinyltransferase / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D020134:Catalytic Domain; D003198:Computer Simulation; D005998:Glycine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D006540:Herbicides / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D015394:Molecular Structure; D009154:Mutation; D010940:Plant Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D011487:Protein Conformation; D000097797:Glyphosate
chemical_list: D051229:3-Phosphoshikimate 1-Carboxyvinyltransferase; D005998:Glycine; D006540:Herbicides; D010940:Plant Proteins; D000097797:Glyphosate