In-silico detoxification evidence of the herbicide bispyribac sodium by a teorethical model of glutathione s-transferase tau 5 from Oryza sativa L.

Abstract

Rice (Oryza sativa L.) is one of the most important crops in the world, and it has being the primary source of nutritional layout in developing countries in Asian. Despite this remarkable importance, there are few studies about the development of techniques that minimizes the potential problems inherent of this grain cultivation, such as competition with weeds, making necessary the use of herbicides. The glutathione S-transferases (GSTs) superfamily confers to rice protection against biotic and abiotic stress, and herbicide resistance. However, the three-dimensional structure of a GST Tau class, is unsolved. The objectives of this work were to develop a reliable comparative model for the s-transferase glutathione class Tau 5 from rice, and simulate docking interactions, against herbicides bentazon and metsulfuron. Results showed that the predicted model is reliable and has structural quality. Ramachandran plot set 95,4% of the residues in the most favored regions. All complexes showed negative binding energies values; and bispyribac sodium docked to the glutathione tripeptide, and it represents an insilico evidence of glutathione conjugation with this herbicide.