The use of bacteria for bioremediation of environments contaminated with toluene: a molecular docking analysis

Abstract

Bacteria can be helpful organisms for environmental decontamination through bioremediation processes. Among the environmental contaminants, toluene is one of the compounds present in gasoline and can be toxic in the aquatic environment, causing significant damage to organisms in this ecosystem. The detailed understanding of the main proteins and processes involved in cellular bioremediation pathways is little explored, which encourages studies in the area to optimize these processes. The ABC transporter system is involved in the transport of a wide variety of inorganic compounds and complex organic molecules. Molecular docking (DM) is an in silico methodology in which two molecules are joined (receptor versus ligand), and the chemical characteristics of this bond are verified. possibilitando identificar espécies promissoras para a biorremediação do tolueno.Thus, through the molecular docking tool, this study aimed to evaluate the interaction between toluene and ABC transporters of bacterial species of Staphylococcus aureus and Thermotoga maritima, enabling the identification of promising species for toluene bioremediation. For the DM, UCFS Chimera software (for the elimination of heteroatoms and production of 3D images), AutoDock Tools (for preparation of proteins and toluene for docking), AutoDock Vina (for docking per se), and LigPlot + (for checking amino acids and types of binding between molecules) were used. The binding energy between ABC transporters and toluene was similar for both species, being -5.2 Kcal/mol for S. aureus and -5.5 Kcal/mol for T. maritima. The number of transporter amino acids bound to toluene differed for the two species: S. aureus bound through three amino acids, while T. maritima bound through seven amino acids. The results presented in this study demonstrate that both species evaluated are promising for in vitro and in vivo studies for toluene bioremediation.