Análise estrutural “in-sílico” de uma proteína glutationa-stransferase de arroz, com potencial aplicação na resistência de plantas e herbicidas.

Abstract

Rice is one of the most important crops in the world, and this includes the fact that’s being called the primary source of nutritional layout in developing countries in Asian developing countries, however there are few studies of agro-industrial and technological bias for rice. It is known that the superfamily of s-transferase enzymes glutathione (GST) confer rice (oryzae Sativa) protection to biotic and abiotic stress and its three dimensional structure, which in proteomics studies serve to identify the protein functionality, that have not been elucidated. In this context, this work aims to contribute to solution of this problem and has been developed in a sequence of three general complementary steps, which are: construction of a valid theoretical model for glutathione-S-transferas protein Tau4 class oriza Sativa (OsGSTU4) in computational platform through homology modeling, for which was used a wheat template sequence of one GSTs Tau 4 Aegilops tauschii (AtGSTU4) ortholog sequence to the OsGSTU4; Study of the functional nature of the patterned protein, which the binding process between the protein and ligands (herbicides, Bentazon and Metsulfuron), that was simulated in AutoDock 1.5.6 program, which was found as a result of the conjugation process between protein and Metuslfuron herbicide, showing the herbicide detoxification process by metabolic route OsGSTU4 protein; dynamic (atomistic) analysis through computer simulation enabling to observe, in a fraction of time, the movements of large amplitude by Normal Mode Analysis (NMA) by ÉlNemo server and large movements and average amplitude through GROMACS program package. The set of techniques of this latter step allows to evaluate the structural kinetic throughout the protein chain and show the structure stability, revealing that the model obtained by the first step of the methodology presented itself in its native state. We conclude that the model obtained in the first methodology step shows high structural reliability, physical and chemical stability and reveals catalytic action potential for the studied herbicides. In addition, the results provide data that can aid further research aimed at developing technologies for agronomically important crops such as rice.