Analysis of wild type and mutant Gly96Ala structures of EPSP synthase by molecular docking in silico with inhibitors and mechanistic study / AnÃlise das estruturas nativa e mutante Gly96Ala da 5-enolpiruvil shikimato-3-fosfato sintase (EPSPs) via ancoramento molecular in silico com inibidores e estudo mecanÃstico

AUTOR(ES)

Melissa Soares Caetano

DATA DE PUBLICAÇÃO

2009

RESUMO

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 promissing target for herbicides. In this line, molecular modeling studies using molecular dynamics simulations and DFT techniques were performed in the present work, in order to understand the interaction of glyphosate and its analogs with the wild type enzyme and Gly96Ala mutant EPSP synthase. In addition, we also investigated the reaction mechanism of the natural substrate. Our findings indicate some key points for the designing of new selective glyphosate derivates.

ASSUNTO(S)

quimica 1. glifosato. 2. epsp sintase. 3. modelagem molecular glyphosate, epsp synthase, molecular docking

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