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




BTXs, Proteins, Fuels


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.


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Author Biographies

Eduarda Medran Rangel, Instituto Federal de Educação, Ciência e Tecnologia Sul-rio-grandense, Pelotas, RS

Science Professor at the Rio Grande City. Environmental Management and Environmental Sanitation degree at the Instituto Federal Sul-rio-grandense, and a degree in Chemistry from the Universidade de Franca. Specialization in Urban Environmental Education by the `Programa Universidade Aberta do Brazil, Specialization in Environmental Chemistry by the Instituto Federal Sul-rio-grandense. Master's and PhD in Materials Science and Engineering by the Universidade Federal de Pelotas.

Estela Fernandes e Silva, Prefeitura Municipal de Rio Grande, Rio Grande, RS

Biotechnology degree by the Universidade Federal de Pelotas, Biology degree by the Universidade de Franca, Master's and PhD from the Postgraduate Program in Physiological Sciences of the Universidade Federal de Rio Grande.

Karine Laste Macagnan, Prefeitura Municipal de Rio Grande, Rio Grande, RS, Brazil

Biotechnology degree by the Universidade Federal de Pelotas and Pedagogical Training in Biology by the Universidade de Franca. Master's and PhD in Sciences by the Graduate Program in Biotechnology by the Universidade Federal de Pelotas.

Louise Vargas Ribeiro, Universidade Federal de Pelotas, Pelotas, RS

Degree in Biological Sciences by the Universidade Federal de Pelotas, Pedagogical Training by the from the Instituto Federal Sul-rio-grandense (IFSUL), and a Specialization in Environmental Chemistry (IFSUL). Master´'s and PhD in Agronomy from the Universidade Federal de Pelotas.

Tainã Figueiredo Cardoso, Embrapa Pecuária Sudeste, Pelotas, RS

Biotechnology degree at the Federal Universidade Federal de Pelotas, Master's in Physiological Sciences - Comparative Animal Physiology from the Universidade Federal de Rio Grande, and PhD in Animal Production from the Universitat Autònoma de Barcelona.

Daiana Kaster Garcez, Universidade Federal do Rio Grande, Rio Grande, RS

Science Professor at the Rio Grande City. Master's and PhD in Biology of Continental Aquatic Environments by the Universidade Federal de Rio Grande. Biological Sciences degree with emphasis in Zoology by the Universidade Federal de Pelotas, and a Licentiate in Biological Sciences from the Instituto Federal Sul-Rio-Grandense.


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2022-04-04 — Updated on 2022-04-18


How to Cite

Rangel, E. M., Silva, E. F. e, Macagnan, K. L., Ribeiro, L. V., Cardoso, T. F., & Garcez, D. K. (2022). The use of bacteria for bioremediation of environments contaminated with toluene: a molecular docking analysis. Ciência E Natura, 44, e17. (Original work published April 4, 2022)